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CHEMBRIDGE-ZINC03552644

 MMsINC code: MMs00753684
Type: Neutral
Formula: C15H13N3O3S
SMILES:   S(Cc1oc(cc1)C(OC)=O)c1[nH]nc(n1)-c1ccccc1
InChI:   InChI=1/C15H13N3O3S/c1-20-14(19)12-8-7-11(21-12)9-22-15-16-13(17-18-15)10-5-3-2-4-6-10/h2-8H,9H2,1H3,(H,16,17,18)

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Potential Energy
Epot(MMFF94)=57.1012 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 315.353 g/mol  logS: -6.3463  SlogP: 3.41  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0617763  Sterimol/B1: 2.48984  Sterimol/B2: 3.27052  Sterimol/B3: 6.03741
  Sterimol/B4: 6.20966  Sterimol/L: 18.4417 
 
 Surface and Volume Properties
  Accessible surface: 575.187  Positive charged surface: 340.914  Negative charged surface: 234.273  Volume: 283.25
  Hydrophobic surface: 399.32  Hydrophilic surface: 175.867
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.