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CHEMBRIDGE-ZINC02808877

 MMsINC code: MMs00716796
Type: Neutral
Formula: C17H14N4OS2
SMILES:   s1c2c(nc1NC(=O)CSc1[nH]c3c(n1)cccc3)c(ccc2)C
InChI:   InChI=1/C17H14N4OS2/c1-10-5-4-8-13-15(10)21-17(24-13)20-14(22)9-23-16-18-11-6-2-3-7-12(11)19-16/h2-8H,9H2,1H3,(H,18,19)(H,20,21,22)

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Potential Energy
Epot(MMFF94)=53.4977 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 354.458 g/mol  logS: -6.87147  SlogP: 4.21182  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00265682  Sterimol/B1: 1.969  Sterimol/B2: 2.37639  Sterimol/B3: 2.5121
  Sterimol/B4: 6.84604  Sterimol/L: 20.3639 
 
 Surface and Volume Properties
  Accessible surface: 603.078  Positive charged surface: 338.107  Negative charged surface: 264.971  Volume: 313.375
  Hydrophobic surface: 440.644  Hydrophilic surface: 162.434
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.