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NCID-ZINC06004780
MMsINC code: MMs02515545
Type:
Neutral
Formula:
C
2
9
H
2
6
F
3
N
3
O
5
S
SMILES:
S(=O)(=O)(n1c2c(cc(N(C(=O)CNC(=O)C(F)(F)F)CC=C)cc2OCc2ccccc2
)c(c1)C)c1ccccc1
InChI:
InChI=1/C29H26F3N3O5S/c1-3-14-34(26(36)17-33-28(37)29(30,31)32)22-15-24-20(2)18-35(41(38,39)23-12-8-5-9-13-23)27(24)25(16-22)40-19-21-10-6-4-7-11-21/h3-13,15-16,18H,1,14,17,19H2,2H3,(H,33,37)
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Drug Similarity
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Similarity to PDB ligands
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Potential Energy
Epot(MMFF94)=200.409 kcal/mol
MOE's Descriptors
Physical Properties
Molecular Weight: 585.603 g/mol
logS: -7.44238
SlogP: 5.64952
Reactive groups: 0
Topological Properties
Globularity: 0.2442
Sterimol/B1: 2.13373
Sterimol/B2: 5.25678
Sterimol/B3: 5.95876
Sterimol/B4: 11.9669
Sterimol/L: 16.476
Surface and Volume Properties
Accessible surface: 819.876
Positive charged surface: 384.081
Negative charged surface: 430.426
Volume: 505.875
Hydrophobic surface: 522.169
Hydrophilic surface: 297.707
Pharmacophoric Properties
Hydrogen bond donors: 1
Hydrogen bond acceptors: 5
Acid groups: 0
Basic groups: 0
Chiral centers: 0
Drug- and Lead-like Properties
Lipinski's drug-like rule: 0
Violations of Lipinski's rule: 2
Oprea's lead like rule: 0
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Ions/Tautomers related molecules
: no related molecules available.