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CHEMBRIDGE-ZINC04845393

 MMsINC code: MMs00801790
Type: Ionized
Formula: C20H18ClN2O3S-
SMILES:   Clc1ccc(NC(=S)NC(=O)\C=C\c2ccc(cc2)C(C)C)cc1C(=O)[O-]
InChI:   InChI=1/C20H19ClN2O3S/c1-12(2)14-6-3-13(4-7-14)5-10-18(24)23-20(27)22-15-8-9-17(21)16(11-15)19(25)26/h3-12H,1-2H3,(H,25,26)(H2,22,23,24,27)/p-1/b10-5+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.9474 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.894 g/mol  logS: -7.79268  SlogP: 3.3533  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0441623  Sterimol/B1: 3.63453  Sterimol/B2: 3.68825  Sterimol/B3: 5.21719
  Sterimol/B4: 5.64331  Sterimol/L: 21.4234 
 
 Surface and Volume Properties
  Accessible surface: 694.511  Positive charged surface: 321.967  Negative charged surface: 372.544  Volume: 369.625
  Hydrophobic surface: 447.83  Hydrophilic surface: 246.681
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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:


MMs00801789
CHEMBRIDGE-ZINC04845393