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PUBCHEM-ZINC06678248

 MMsINC code: MMs03837572
Type: Ionized
Formula: C19H18ClN2O4S-
SMILES:   Clc1ccc(NC(=S)NC(=O)c2cc(OC(CC)C)ccc2)cc1C(=O)[O-]
InChI:   InChI=1/C19H19ClN2O4S/c1-3-11(2)26-14-6-4-5-12(9-14)17(23)22-19(27)21-13-7-8-16(20)15(10-13)18(24)25/h4-11H,3H2,1-2H3,(H,24,25)(H2,21,22,23,27)/p-1/t11-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.3681 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.882 g/mol  logS: -6.68907  SlogP: 3.0076  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0462881  Sterimol/B1: 3.04842  Sterimol/B2: 3.1113  Sterimol/B3: 5.41318
  Sterimol/B4: 6.67121  Sterimol/L: 20.2769 
 
 Surface and Volume Properties
  Accessible surface: 675.906  Positive charged surface: 320.515  Negative charged surface: 355.392  Volume: 364.625
  Hydrophobic surface: 431.213  Hydrophilic surface: 244.693
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 2  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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Parent related molecule:


MMs03837571
PUBCHEM-ZINC06678248