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COMGENEX-ZINC06832700

 MMsINC code: MMs01211991
Type: Neutral
Formula: C14H18N2O3S2
SMILES:   S1CC(=O)N(CC(=O)N2CCOCC2)C1c1sccc1C
InChI:   InChI=1/C14H18N2O3S2/c1-10-2-7-20-13(10)14-16(12(18)9-21-14)8-11(17)15-3-5-19-6-4-15/h2,7,14H,3-6,8-9H2,1H3/t14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.1735 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 326.441 g/mol  logS: -2.77167  SlogP: 1.58482  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.213123  Sterimol/B1: 2.19357  Sterimol/B2: 3.30198  Sterimol/B3: 5.77333
  Sterimol/B4: 7.52713  Sterimol/L: 12.4855 
 
 Surface and Volume Properties
  Accessible surface: 524.17  Positive charged surface: 333.196  Negative charged surface: 190.974  Volume: 292.75
  Hydrophobic surface: 416.751  Hydrophilic surface: 107.419
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.