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ANALYTICONDISCOVERY-ZINC04151721
MMsINC code: MMs00029496
Type:
Neutral
Formula:
C
2
0
H
2
7
N
3
O
8
S
3
SMILES:
s1cccc1S(=O)(=O)NC1CC(N(CC1)C(=O)CSCC(O)=O)C(=O)N1CCCC1C(OC)
=O
InChI:
InChI=1/C20H27N3O8S3/c1-31-20(28)14-4-2-7-23(14)19(27)15-10-13(21-34(29,30)18-5-3-9-33-18)6-8-22(15)16(24)11-32-12-17(25)26/h3,5,9,13-15,21H,2,4,6-8,10-12H2,1H3,(H,25,26)/t13-,14+,15-/m0/s1
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Similarity to PDB ligands
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Potential Energy
Epot(MMFF94)=152.652 kcal/mol
MOE's Descriptors
Physical Properties
Molecular Weight: 533.647 g/mol
logS: -3.82168
SlogP: 0.3678
Reactive groups: 0
Topological Properties
Globularity: 0.0771102
Sterimol/B1: 2.87176
Sterimol/B2: 3.47378
Sterimol/B3: 5.39302
Sterimol/B4: 9.64931
Sterimol/L: 19.0892
Surface and Volume Properties
Accessible surface: 771.239
Positive charged surface: 486.274
Negative charged surface: 284.965
Volume: 443.5
Hydrophobic surface: 541.042
Hydrophilic surface: 230.197
Pharmacophoric Properties
Hydrogen bond donors: 3
Hydrogen bond acceptors: 7
Acid groups: 0
Basic groups: 0
Chiral centers: 3
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
MMs00029497
ANALYTICONDISCOVERY-ZINC04151721