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CHEMDIV-ZINC06768678

 MMsINC code: MMs01018080
Type: Neutral
Formula: C21H21ClFN3OS
SMILES:   Clc1cc(NC(=O)NC(C)c2c3CCCCc3sc2-n2cccc2)ccc1F
InChI:   InChI=1/C21H21ClFN3OS/c1-13(24-21(27)25-14-8-9-17(23)16(22)12-14)19-15-6-2-3-7-18(15)28-20(19)26-10-4-5-11-26/h4-5,8-13H,2-3,6-7H2,1H3,(H2,24,25,27)/t13-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.6113 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.936 g/mol  logS: -5.76748  SlogP: 6.18824  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0953998  Sterimol/B1: 1.969  Sterimol/B2: 6.01587  Sterimol/B3: 6.03307
  Sterimol/B4: 6.89195  Sterimol/L: 16.3882 
 
 Surface and Volume Properties
  Accessible surface: 654.698  Positive charged surface: 332.062  Negative charged surface: 322.636  Volume: 375.25
  Hydrophobic surface: 562.71  Hydrophilic surface: 91.988
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.