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CHEMDIV-ZINC06818085

 MMsINC code: MMs01041615
Type: Neutral
Formula: C15H11N5O3S
SMILES:   S1c2n(N=C1NC(=O)c1occc1)c(nn2)-c1ccc(OC)cc1
InChI:   InChI=1/C15H11N5O3S/c1-22-10-6-4-9(5-7-10)12-17-18-15-20(12)19-14(24-15)16-13(21)11-3-2-8-23-11/h2-8H,1H3,(H,16,19,21)

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Potential Energy
Epot(MMFF94)=79.2528 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 341.351 g/mol  logS: -6.1317  SlogP: 2.2015  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00417577  Sterimol/B1: 2.11163  Sterimol/B2: 2.48575  Sterimol/B3: 2.50172
  Sterimol/B4: 8.83639  Sterimol/L: 17.5887 
 
 Surface and Volume Properties
  Accessible surface: 573.897  Positive charged surface: 308.283  Negative charged surface: 265.614  Volume: 287.25
  Hydrophobic surface: 418.708  Hydrophilic surface: 155.189
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.