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PUBCHEM-ZINC04642302

 MMsINC code: MMs03144847
Type: Neutral
Formula: C19H17ClN4O4S
SMILES:   Clc1cc(OC(C(=O)Nc2ccc(S(=O)(=O)Nc3ncccn3)cc2)C)ccc1
InChI:   InChI=1/C19H17ClN4O4S/c1-13(28-16-5-2-4-14(20)12-16)18(25)23-15-6-8-17(9-7-15)29(26,27)24-19-21-10-3-11-22-19/h2-13H,1H3,(H,23,25)(H,21,22,24)/t13-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.8595 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 432.888 g/mol  logS: -5.65963  SlogP: 3.3368  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0548282  Sterimol/B1: 2.37594  Sterimol/B2: 3.65673  Sterimol/B3: 5.72044
  Sterimol/B4: 6.586  Sterimol/L: 20.0739 
 
 Surface and Volume Properties
  Accessible surface: 679.426  Positive charged surface: 357.306  Negative charged surface: 322.12  Volume: 368
  Hydrophobic surface: 504.04  Hydrophilic surface: 175.386
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  Acid groups: 0  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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Ions/Tautomers related molecules: no related molecules available.