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ASINEX-ZINC00891272
MMsINC code: MMs00209494
Type:
Neutral
Formula:
C
2
6
H
2
9
N
3
O
5
S
SMILES:
S=C(Nc1ccc(OCC)cc1)N(CC1=Cc2c(NC1=O)cc1OCCOc1c2)CC1OCCC1
InChI:
InChI=1/C26H29N3O5S/c1-2-31-20-7-5-19(6-8-20)27-26(35)29(16-21-4-3-9-32-21)15-18-12-17-13-23-24(34-11-10-33-23)14-22(17)28-25(18)30/h5-8,12-14,21H,2-4,9-11,15-16H2,1H3,(H,27,35)(H,28,30)/t21-/m1/s1
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Drug Similarity
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Similarity to PDB ligands
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Potential Energy
Epot(MMFF94)=151.404 kcal/mol
MOE's Descriptors
Physical Properties
Molecular Weight: 495.6 g/mol
logS: -6.73223
SlogP: 4.07
Reactive groups: 0
Topological Properties
Globularity: 0.107368
Sterimol/B1: 3.43118
Sterimol/B2: 4.23635
Sterimol/B3: 5.47399
Sterimol/B4: 9.99955
Sterimol/L: 19.9325
Surface and Volume Properties
Accessible surface: 772.703
Positive charged surface: 551.275
Negative charged surface: 221.429
Volume: 457.625
Hydrophobic surface: 624.456
Hydrophilic surface: 148.247
Pharmacophoric Properties
Hydrogen bond donors: 2
Hydrogen bond acceptors: 6
Acid groups: 0
Basic groups: 0
Chiral centers: 1
Drug- and Lead-like Properties
Lipinski's drug-like rule: 1
Violations of Lipinski's rule: 0
Oprea's lead like rule: 0
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Ions/Tautomers related molecules
: no related molecules available.