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PUBCHEM-ZINC00240858

 MMsINC code: MMs02644678
Type: Neutral
Formula: C12H12N2OS
SMILES:   s1c(cnc1NC(=O)CC)-c1ccccc1
InChI:   InChI=1/C12H12N2OS/c1-2-11(15)14-12-13-8-10(16-12)9-6-4-3-5-7-9/h3-8H,2H2,1H3,(H,13,14,15)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=37.3069 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 232.307 g/mol  logS: -3.66265  SlogP: 3.1586  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00646694  Sterimol/B1: 2.37549  Sterimol/B2: 2.37607  Sterimol/B3: 2.98672
  Sterimol/B4: 4.27262  Sterimol/L: 16.4678 
 
 Surface and Volume Properties
  Accessible surface: 452.243  Positive charged surface: 269.992  Negative charged surface: 182.251  Volume: 222.75
  Hydrophobic surface: 363.506  Hydrophilic surface: 88.737
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.