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ANALYTICONDISCOVERY-ZINC08296645

 MMsINC code: MMs00039493
Type: Neutral
Formula: C21H17N3O4S
SMILES:   s1cccc1C(=O)NC1C2N(CC1)C(=O)c1cc(ccc1NC2=O)-c1occc1
InChI:   InChI=1/C21H17N3O4S/c25-19(17-4-2-10-29-17)23-15-7-8-24-18(15)20(26)22-14-6-5-12(11-13(14)21(24)27)16-3-1-9-28-16/h1-6,9-11,15,18H,7-8H2,(H,22,26)(H,23,25)/t15-,18-/m0/s1

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Potential Energy
Epot(MMFF94)=100.118 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.45 g/mol  logS: -5.86753  SlogP: 2.9733  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0919139  Sterimol/B1: 3.2893  Sterimol/B2: 4.05059  Sterimol/B3: 5.61275
  Sterimol/B4: 7.0509  Sterimol/L: 19.2567 
 
 Surface and Volume Properties
  Accessible surface: 639.938  Positive charged surface: 326.859  Negative charged surface: 313.079  Volume: 359.125
  Hydrophobic surface: 506.812  Hydrophilic surface: 133.126
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.