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CHEMDIV-ZINC02717737

 MMsINC code: MMs00885550
Type: Neutral
Formula: C15H16N4OS
SMILES:   S(CCCC)C=1NC(=O)c2c(n(nc2)-c2ccccc2)N=1
InChI:   InChI=1/C15H16N4OS/c1-2-3-9-21-15-17-13-12(14(20)18-15)10-16-19(13)11-7-5-4-6-8-11/h4-8,10H,2-3,9H2,1H3,(H,17,18,20)

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Potential Energy
Epot(MMFF94)=38.118 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 300.386 g/mol  logS: -4.74866  SlogP: 3.1365  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0358468  Sterimol/B1: 2.5066  Sterimol/B2: 3.00784  Sterimol/B3: 5.96853
  Sterimol/B4: 6.68452  Sterimol/L: 14.1861 
 
 Surface and Volume Properties
  Accessible surface: 531.835  Positive charged surface: 316.044  Negative charged surface: 215.791  Volume: 279.125
  Hydrophobic surface: 370.379  Hydrophilic surface: 161.456
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.