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COMGENEX-ZINC06690650

MMsINC code: MMs01186122

Type: Ionized
Formula: C19H18N3O3S-
SMILES:   s1cccc1C(=O)N1CCCC1c1nc2cc(ccc2n1CC)C(=O)[O-]
InChI:   InChI=1/C19H19N3O3S/c1-2-21-14-8-7-12(19(24)25)11-13(14)20-17(21)15-5-3-9-22(15)18(23)16-6-4-10-26-16/h4,6-8,10-11,15H,2-3,5,9H2,1H3,(H,24,25)/p-1/t15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=48.7518 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 368.437 g/mol  logS: -4.25456  SlogP: 2.8204  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.234538  Sterimol/B1: 2.07818  Sterimol/B2: 2.49577  Sterimol/B3: 7.34261
  Sterimol/B4: 8.55459  Sterimol/L: 15.6192 
 
 Surface and Volume Properties
  Accessible surface: 599.02  Positive charged surface: 324.055  Negative charged surface: 274.965  Volume: 338.625
  Hydrophobic surface: 455.105  Hydrophilic surface: 143.915
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 2  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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MMs01186121
COMGENEX-ZINC06690650