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CHEMBRIDGE-ZINC02881809

 MMsINC code: MMs00734290
Type: Neutral
Formula: C16H14N4OS2
SMILES:   s1ccnc1NC(=O)CSc1nc(cc(n1)C)-c1ccccc1
InChI:   InChI=1/C16H14N4OS2/c1-11-9-13(12-5-3-2-4-6-12)19-16(18-11)23-10-14(21)20-15-17-7-8-22-15/h2-9H,10H2,1H3,(H,17,20,21)

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Potential Energy
Epot(MMFF94)=53.0257 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 342.447 g/mol  logS: -6.08725  SlogP: 3.63932  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00351321  Sterimol/B1: 1.969  Sterimol/B2: 2.37577  Sterimol/B3: 2.5122
  Sterimol/B4: 8.67333  Sterimol/L: 19.7174 
 
 Surface and Volume Properties
  Accessible surface: 592.544  Positive charged surface: 328.328  Negative charged surface: 258.623  Volume: 307.875
  Hydrophobic surface: 456.964  Hydrophilic surface: 135.58
 
 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.