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KEYORGANICS-ZINC01383746

 MMsINC code: MMs02094861
Type: Neutral
Formula: C21H21ClFN3O3S
SMILES:   Clc1cc(F)c(NC(=O)C(N2CCS(=O)(=O)CC2)Cc2c3c([nH]c2)cccc3)cc1
InChI:   InChI=1/C21H21ClFN3O3S/c22-15-5-6-19(17(23)12-15)25-21(27)20(26-7-9-30(28,29)10-8-26)11-14-13-24-18-4-2-1-3-16(14)18/h1-6,12-13,20,24H,7-11H2,(H,25,27)/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.2446 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 449.934 g/mol  logS: -4.89341  SlogP: 3.24057  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.133273  Sterimol/B1: 2.40206  Sterimol/B2: 2.62295  Sterimol/B3: 4.93801
  Sterimol/B4: 12.2632  Sterimol/L: 15.1477 
 
 Surface and Volume Properties
  Accessible surface: 653.356  Positive charged surface: 325.59  Negative charged surface: 324.734  Volume: 381.875
  Hydrophobic surface: 531.161  Hydrophilic surface: 122.195
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.