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ASINEX-ZINC00135383

MMsINC code: MMs00081004

Type: Ionized
Formula: C16H11ClN3O2S-
SMILES:   Clc1ccc(cc1)-c1nnc(SCC(=O)[O-])n1-c1ccccc1
InChI:   InChI=1/C16H12ClN3O2S/c17-12-8-6-11(7-9-12)15-18-19-16(23-10-14(21)22)20(15)13-4-2-1-3-5-13/h1-9H,10H2,(H,21,22)/p-1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=82.7579 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 344.802 g/mol  logS: -7.00063  SlogP: 2.4297  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0834676  Sterimol/B1: 2.54367  Sterimol/B2: 2.84133  Sterimol/B3: 3.90058
  Sterimol/B4: 8.1213  Sterimol/L: 16.5891 
 
 Surface and Volume Properties
  Accessible surface: 553.254  Positive charged surface: 227.212  Negative charged surface: 326.042  Volume: 297.375
  Hydrophobic surface: 395.359  Hydrophilic surface: 157.895
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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:


MMs00081003
ASINEX-ZINC00135383