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CHEMBRIDGE-ZINC01054129

 MMsINC code: MMs00653954
Type: Neutral
Formula: C10H14N2O2S
SMILES:   s1cccc1CC(=O)NN1CCOCC1
InChI:   InChI=1/C10H14N2O2S/c13-10(8-9-2-1-7-15-9)11-12-3-5-14-6-4-12/h1-2,7H,3-6,8H2,(H,11,13)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.7214 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 226.3 g/mol  logS: -1.4635  SlogP: 0.65397  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0937369  Sterimol/B1: 2.48842  Sterimol/B2: 3.06494  Sterimol/B3: 4.17491
  Sterimol/B4: 4.39969  Sterimol/L: 13.661 
 
 Surface and Volume Properties
  Accessible surface: 446.179  Positive charged surface: 306.694  Negative charged surface: 139.486  Volume: 209.875
  Hydrophobic surface: 392.879  Hydrophilic surface: 53.3
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.