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ASINEX-ZINC00080959

 MMsINC code: MMs00071152
Type: Neutral
Formula: C11H11N3S2
SMILES:   s1ccnc1NC(=S)NCc1ccccc1
InChI:   InChI=1/C11H11N3S2/c15-10(14-11-12-6-7-16-11)13-8-9-4-2-1-3-5-9/h1-7H,8H2,(H2,12,13,14,15)

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Potential Energy
Epot(MMFF94)=94.3483 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 249.362 g/mol  logS: -3.8841  SlogP: 2.8961  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0613965  Sterimol/B1: 2.47957  Sterimol/B2: 3.37952  Sterimol/B3: 3.90597
  Sterimol/B4: 4.50423  Sterimol/L: 15.6696 
 
 Surface and Volume Properties
  Accessible surface: 461.322  Positive charged surface: 256.602  Negative charged surface: 204.719  Volume: 225.375
  Hydrophobic surface: 338.374  Hydrophilic surface: 122.948
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.