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CHEMBRIDGE-ZINC00469966

 MMsINC code: MMs00626429
Type: Neutral
Formula: C15H14N4OS2
SMILES:   s1c2c(CCCC2)c(C#N)c1NC(=O)CSc1ncccn1
InChI:   InChI=1/C15H14N4OS2/c16-8-11-10-4-1-2-5-12(10)22-14(11)19-13(20)9-21-15-17-6-3-7-18-15/h3,6-7H,1-2,4-5,9H2,(H,19,20)

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Potential Energy
Epot(MMFF94)=50.5295 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 330.436 g/mol  logS: -5.31206  SlogP: 3.01932  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0106183  Sterimol/B1: 2.93483  Sterimol/B2: 2.9642  Sterimol/B3: 4.36529
  Sterimol/B4: 5.32992  Sterimol/L: 18.5138 
 
 Surface and Volume Properties
  Accessible surface: 562.927  Positive charged surface: 370.065  Negative charged surface: 192.862  Volume: 293.125
  Hydrophobic surface: 396.545  Hydrophilic surface: 166.382
 
 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.