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OTAVA-ZINC05552440

 MMsINC code: MMs02600971
Type: Neutral
Formula: C13H16N2O2S
SMILES:   S1\C(=C/c2n(ccc2)C)\C(=O)N(CCCC)C1=O
InChI:   InChI=1/C13H16N2O2S/c1-3-4-8-15-12(16)11(18-13(15)17)9-10-6-5-7-14(10)2/h5-7,9H,3-4,8H2,1-2H3/b11-9+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=22.5396 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 264.349 g/mol  logS: -2.51902  SlogP: 3.2207  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.140072  Sterimol/B1: 2.94347  Sterimol/B2: 3.59646  Sterimol/B3: 4.51295
  Sterimol/B4: 6.8784  Sterimol/L: 13.0949 
 
 Surface and Volume Properties
  Accessible surface: 491.198  Positive charged surface: 302.702  Negative charged surface: 188.496  Volume: 251.875
  Hydrophobic surface: 349.138  Hydrophilic surface: 142.06
 
 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.