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MAYBRIDGE-ZINC00144708

 MMsINC code: MMs02140327
Type: Neutral
Formula: C12H15N4S+
SMILES:   S(Cc1cc(ccc1)C#N)C=1NC[NH+](CN=1)C
InChI:   InChI=1/C12H14N4S/c1-16-8-14-12(15-9-16)17-7-11-4-2-3-10(5-11)6-13/h2-5H,7-9H2,1H3,(H,14,15)/p+1

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Potential Energy
Epot(MMFF94)=-51.9955 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 247.346 g/mol  logS: -2.45789  SlogP: 0.446784  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0533691  Sterimol/B1: 2.96702  Sterimol/B2: 3.62383  Sterimol/B3: 3.65335
  Sterimol/B4: 4.9702  Sterimol/L: 16.0153 
 
 Surface and Volume Properties
  Accessible surface: 493.634  Positive charged surface: 339.652  Negative charged surface: 153.982  Volume: 244.625
  Hydrophobic surface: 286.942  Hydrophilic surface: 206.692
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  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


MMs02140328
MAYBRIDGE-ZINC00144708