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CHEMBRIDGE-ZINC01110818

 MMsINC code: MMs00661769
Type: Neutral
Formula: C18H13N3O3S
SMILES:   S(Cc1ccccc1)c1nc(nn1C(=O)c1occc1)-c1occc1
InChI:   InChI=1/C18H13N3O3S/c22-17(15-9-5-11-24-15)21-18(25-12-13-6-2-1-3-7-13)19-16(20-21)14-8-4-10-23-14/h1-11H,12H2

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Potential Energy
Epot(MMFF94)=78.3328 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 351.386 g/mol  logS: -7.42832  SlogP: 4.3783  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0418379  Sterimol/B1: 3.61739  Sterimol/B2: 3.6191  Sterimol/B3: 5.60081
  Sterimol/B4: 8.20622  Sterimol/L: 16.7683 
 
 Surface and Volume Properties
  Accessible surface: 618.968  Positive charged surface: 306.154  Negative charged surface: 312.814  Volume: 318.125
  Hydrophobic surface: 508.58  Hydrophilic surface: 110.388
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.