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ASINEX-ZINC00276192

 MMsINC code: MMs00106057
Type: Neutral
Formula: C13H14N2S
SMILES:   s1c2CC(CCc2nc1N)c1ccccc1
InChI:   InChI=1/C13H14N2S/c14-13-15-11-7-6-10(8-12(11)16-13)9-4-2-1-3-5-9/h1-5,10H,6-8H2,(H2,14,15)/t10-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=34.4429 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 230.335 g/mol  logS: -3.00757  SlogP: 2.99774  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0952046  Sterimol/B1: 3.37021  Sterimol/B2: 3.49266  Sterimol/B3: 3.67193
  Sterimol/B4: 4.36812  Sterimol/L: 14.7435 
 
 Surface and Volume Properties
  Accessible surface: 445.236  Positive charged surface: 281.915  Negative charged surface: 163.321  Volume: 225
  Hydrophobic surface: 351.361  Hydrophilic surface: 93.875
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.