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ASINEX-ZINC01318058

MMsINC code: MMs00234478

Type: Ionized
Formula: C17H13N2O4S-
SMILES:   S1C(Nc2ccccc2C(=O)[O-])C(=O)N(c2cc(ccc2)C)C1=O
InChI:   InChI=1/C17H14N2O4S/c1-10-5-4-6-11(9-10)19-15(20)14(24-17(19)23)18-13-8-3-2-7-12(13)16(21)22/h2-9,14,18H,1H3,(H,21,22)/p-1/t14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=60.0282 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 341.367 g/mol  logS: -5.24027  SlogP: 1.99652  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0553804  Sterimol/B1: 2.49042  Sterimol/B2: 3.8154  Sterimol/B3: 4.94982
  Sterimol/B4: 5.68017  Sterimol/L: 16.9984 
 
 Surface and Volume Properties
  Accessible surface: 548.298  Positive charged surface: 250.24  Negative charged surface: 298.058  Volume: 299.75
  Hydrophobic surface: 364.779  Hydrophilic surface: 183.519
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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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MMs00234477
ASINEX-ZINC01318058