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ASINEX-ZINC04894558

 MMsINC code: MMs00397263
Type: Neutral
Formula: C10H14N2OS
SMILES:   s1cccc1CNCC(=O)NC1CC1
InChI:   InChI=1/C10H14N2OS/c13-10(12-8-3-4-8)7-11-6-9-2-1-5-14-9/h1-2,5,8,11H,3-4,6-7H2,(H,12,13)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.8485 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 210.301 g/mol  logS: -1.657  SlogP: 1.3827  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.052819  Sterimol/B1: 2.48045  Sterimol/B2: 2.8025  Sterimol/B3: 3.95296
  Sterimol/B4: 4.41671  Sterimol/L: 15.0169 
 
 Surface and Volume Properties
  Accessible surface: 458.486  Positive charged surface: 277.126  Negative charged surface: 181.36  Volume: 208.25
  Hydrophobic surface: 341.001  Hydrophilic surface: 117.485
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.