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PUBCHEM-ZINC01574512

 MMsINC code: MMs02815000
Type: Neutral
Formula: C13H13N5O2S
SMILES:   S(Cc1ncccc1)c1nc2N(C)C(=O)NC(=O)c2n1C
InChI:   InChI=1/C13H13N5O2S/c1-17-9-10(18(2)12(20)16-11(9)19)15-13(17)21-7-8-5-3-4-6-14-8/h3-6H,7H2,1-2H3,(H,16,19,20)

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Potential Energy
Epot(MMFF94)=-5.90835 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 303.346 g/mol  logS: -3.08014  SlogP: 2.0326  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.046832  Sterimol/B1: 1.969  Sterimol/B2: 3.51416  Sterimol/B3: 3.78209
  Sterimol/B4: 8.03749  Sterimol/L: 15.9479 
 
 Surface and Volume Properties
  Accessible surface: 518.524  Positive charged surface: 363.991  Negative charged surface: 154.533  Volume: 265.25
  Hydrophobic surface: 335.816  Hydrophilic surface: 182.708
 
 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.