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ASINEX-ZINC00146389

 MMsINC code: MMs00082402
Type: Neutral
Formula: C11H12N2S
SMILES:   s1c(cnc1N)Cc1ccc(cc1)C
InChI:   InChI=1/C11H12N2S/c1-8-2-4-9(5-3-8)6-10-7-13-11(12)14-10/h2-5,7H,6H2,1H3,(H2,12,13)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=25.7136 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 204.297 g/mol  logS: -3.0069  SlogP: 2.62449  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.132627  Sterimol/B1: 2.54727  Sterimol/B2: 2.69082  Sterimol/B3: 4.54819
  Sterimol/B4: 4.74004  Sterimol/L: 13.2914 
 
 Surface and Volume Properties
  Accessible surface: 419.353  Positive charged surface: 261.574  Negative charged surface: 157.779  Volume: 201.75
  Hydrophobic surface: 322.773  Hydrophilic surface: 96.58
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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.