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ASINEX-ZINC00411161

MMsINC code: MMs00128811

Type: Ionized
Formula: C15H13N2O2S-
SMILES:   S=C(Nc1cc(ccc1)C(=O)[O-])NCc1ccccc1
InChI:   InChI=1/C15H14N2O2S/c18-14(19)12-7-4-8-13(9-12)17-15(20)16-10-11-5-2-1-3-6-11/h1-9H,10H2,(H,18,19)(H2,16,17,20)/p-1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=44.9178 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 285.347 g/mol  logS: -4.64258  SlogP: 1.8031  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0508346  Sterimol/B1: 3.11273  Sterimol/B2: 3.82605  Sterimol/B3: 4.91716
  Sterimol/B4: 5.22788  Sterimol/L: 16.8451 
 
 Surface and Volume Properties
  Accessible surface: 533.894  Positive charged surface: 256.811  Negative charged surface: 277.083  Volume: 268.75
  Hydrophobic surface: 351.011  Hydrophilic surface: 182.883
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  Acid groups: 2  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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Parent related molecule:


MMs00128810
ASINEX-ZINC00411161