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CHEMBRIDGE-ZINC04810316

 MMsINC code: MMs00788877
Type: Neutral
Formula: C15H13N3O2S
SMILES:   s1c2nccc(OCC)c2c(N)c1C(=O)c1cccnc1
InChI:   InChI=1/C15H13N3O2S/c1-2-20-10-5-7-18-15-11(10)12(16)14(21-15)13(19)9-4-3-6-17-8-9/h3-8H,2,16H2,1H3

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Potential Energy
Epot(MMFF94)=95.3383 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 299.354 g/mol  logS: -3.45773  SlogP: 2.9032  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0153636  Sterimol/B1: 2.39756  Sterimol/B2: 2.41231  Sterimol/B3: 2.8748
  Sterimol/B4: 7.19465  Sterimol/L: 16.577 
 
 Surface and Volume Properties
  Accessible surface: 506.528  Positive charged surface: 341.354  Negative charged surface: 158.664  Volume: 267.5
  Hydrophobic surface: 376.959  Hydrophilic surface: 129.569
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.