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PUBCHEM-ZINC02100148

 MMsINC code: MMs02872484
Type: Neutral
Formula: C19H17ClN4O4S
SMILES:   Clc1cnn(C)c1C(=O)N\N=C\c1ccc(OS(=O)(=O)c2ccc(cc2)C)cc1
InChI:   InChI=1/C19H17ClN4O4S/c1-13-3-9-16(10-4-13)29(26,27)28-15-7-5-14(6-8-15)11-21-23-19(25)18-17(20)12-22-24(18)2/h3-12H,1-2H3,(H,23,25)/b21-11+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=106.631 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 432.888 g/mol  logS: -5.32666  SlogP: 3.27272  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0541673  Sterimol/B1: 1.969  Sterimol/B2: 4.1979  Sterimol/B3: 4.80778
  Sterimol/B4: 9.72543  Sterimol/L: 18.3112 
 
 Surface and Volume Properties
  Accessible surface: 692.114  Positive charged surface: 370.981  Negative charged surface: 321.133  Volume: 370.25
  Hydrophobic surface: 528.155  Hydrophilic surface: 163.959
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  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.