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ASINEX-ZINC01327874

 MMsINC code: MMs00235952
Type: Neutral
Formula: C12H14N2OS
SMILES:   S1CCCN=C1N(C(=O)C)c1ccccc1
InChI:   InChI=1/C12H14N2OS/c1-10(15)14(11-6-3-2-4-7-11)12-13-8-5-9-16-12/h2-4,6-7H,5,8-9H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.7614 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 234.323 g/mol  logS: -3.36887  SlogP: 2.5324  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.117133  Sterimol/B1: 2.25336  Sterimol/B2: 3.00157  Sterimol/B3: 3.61011
  Sterimol/B4: 7.21564  Sterimol/L: 12.3576 
 
 Surface and Volume Properties
  Accessible surface: 435.139  Positive charged surface: 279.098  Negative charged surface: 156.041  Volume: 225.875
  Hydrophobic surface: 366.808  Hydrophilic surface: 68.331
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.