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PUBCHEM-ZINC00569214

 MMsINC code: MMs02705779
Type: Neutral
Formula: C16H11ClN2O3S
SMILES:   Clc1cc(ccc1)-c1oc(cc1)C(=O)NNC(=O)c1sccc1
InChI:   InChI=1/C16H11ClN2O3S/c17-11-4-1-3-10(9-11)12-6-7-13(22-12)15(20)18-19-16(21)14-5-2-8-23-14/h1-9H,(H,18,20)(H,19,21)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.9244 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 346.794 g/mol  logS: -6.27111  SlogP: 3.7363  Reactive groups: 0
 
 Topological Properties
  Globularity: 1.68028e-07  Sterimol/B1: 2.17716  Sterimol/B2: 2.19284  Sterimol/B3: 2.5472
  Sterimol/B4: 7.62968  Sterimol/L: 19.8778 
 
 Surface and Volume Properties
  Accessible surface: 583.364  Positive charged surface: 238.28  Negative charged surface: 345.085  Volume: 297.125
  Hydrophobic surface: 472.228  Hydrophilic surface: 111.136
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  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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Ions/Tautomers related molecules: no related molecules available.