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ENAMINE-ZINC03213918

 MMsINC code: MMs01308625
Type: Neutral
Formula: C12H14N3OS+
SMILES:   s1cc([n+](C)c1NC(=O)Nc1ccccc1)C
InChI:   InChI=1/C12H13N3OS/c1-9-8-17-12(15(9)2)14-11(16)13-10-6-4-3-5-7-10/h3-8H,1-2H3,(H,13,16)/p+1

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Potential Energy
Epot(MMFF94)=48.2134 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 248.33 g/mol  logS: -2.90643  SlogP: 2.88422  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0178095  Sterimol/B1: 2.49497  Sterimol/B2: 2.80762  Sterimol/B3: 3.91461
  Sterimol/B4: 4.09952  Sterimol/L: 15.4197 
 
 Surface and Volume Properties
  Accessible surface: 473.323  Positive charged surface: 292.474  Negative charged surface: 180.849  Volume: 234
  Hydrophobic surface: 389.812  Hydrophilic surface: 83.511
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 2
  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.