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PUBCHEM-ZINC02849124

 MMsINC code: MMs02937278
Type: Neutral
Formula: C16H15ClF3N3O3S
SMILES:   Clc1cc(cnc1NC(=O)CN(S(=O)(=O)c1ccc(cc1)C)C)C(F)(F)F
InChI:   InChI=1/C16H15ClF3N3O3S/c1-10-3-5-12(6-4-10)27(25,26)23(2)9-14(24)22-15-13(17)7-11(8-21-15)16(18,19)20/h3-8H,9H2,1-2H3,(H,21,22,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.563 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 421.827 g/mol  logS: -4.61275  SlogP: 3.63292  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.120679  Sterimol/B1: 2.10932  Sterimol/B2: 3.68247  Sterimol/B3: 3.88489
  Sterimol/B4: 9.66279  Sterimol/L: 14.6299 
 
 Surface and Volume Properties
  Accessible surface: 600.793  Positive charged surface: 289.123  Negative charged surface: 311.67  Volume: 333.25
  Hydrophobic surface: 401.053  Hydrophilic surface: 199.74
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.