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ENAMINE-ZINC03240479

 MMsINC code: MMs01324494
Type: Neutral
Formula: C14H11N5OS2
SMILES:   S\1c2c(N/C/1=C(\C(=O)CSc1nncn1C)/C#N)cccc2
InChI:   InChI=1/C14H11N5OS2/c1-19-8-16-18-14(19)21-7-11(20)9(6-15)13-17-10-4-2-3-5-12(10)22-13/h2-5,8,17H,7H2,1H3/b13-9-

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Potential Energy
Epot(MMFF94)=71.6362 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 329.408 g/mol  logS: -5.0115  SlogP: 2.78848  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.00407317  Sterimol/B1: 2.3751  Sterimol/B2: 2.51297  Sterimol/B3: 2.6462
  Sterimol/B4: 7.1557  Sterimol/L: 18.393 
 
 Surface and Volume Properties
  Accessible surface: 548.374  Positive charged surface: 312.2  Negative charged surface: 236.174  Volume: 286.25
  Hydrophobic surface: 328.285  Hydrophilic surface: 220.089
 
 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.