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PUBCHEM-ZINC06593114

 MMsINC code: MMs03811692
Type: Neutral
Formula: C14H18N2O4S
SMILES:   S(=O)(=O)(N(CCC#N)CCC)c1ccccc1C(OC)=O
InChI:   InChI=1/C14H18N2O4S/c1-3-10-16(11-6-9-15)21(18,19)13-8-5-4-7-12(13)14(17)20-2/h4-5,7-8H,3,6,10-11H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=41.7178 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 310.374 g/mol  logS: -2.46844  SlogP: 1.78758  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.243148  Sterimol/B1: 2.29833  Sterimol/B2: 2.63601  Sterimol/B3: 6.74903
  Sterimol/B4: 7.03368  Sterimol/L: 14.1382 
 
 Surface and Volume Properties
  Accessible surface: 535.465  Positive charged surface: 348.423  Negative charged surface: 187.042  Volume: 286.875
  Hydrophobic surface: 367.216  Hydrophilic surface: 168.249
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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.