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ENAMINE-ZINC03531750

 MMsINC code: MMs01494085
Type: Neutral
Formula: C14H12N4O2S2
SMILES:   s1c2ncnc(SCC(=O)NC(=O)c3n(ccc3)C)c2cc1
InChI:   InChI=1/C14H12N4O2S2/c1-18-5-2-3-10(18)12(20)17-11(19)7-22-14-9-4-6-21-13(9)15-8-16-14/h2-6,8H,7H2,1H3,(H,17,19,20)

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Potential Energy
Epot(MMFF94)=43.7656 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 332.408 g/mol  logS: -4.70326  SlogP: 2.4377  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00492545  Sterimol/B1: 2.24519  Sterimol/B2: 2.31365  Sterimol/B3: 2.47258
  Sterimol/B4: 6.76807  Sterimol/L: 18.4811 
 
 Surface and Volume Properties
  Accessible surface: 552.998  Positive charged surface: 307.378  Negative charged surface: 240.96  Volume: 285.5
  Hydrophobic surface: 358.111  Hydrophilic surface: 194.887
 
 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.