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ENAMINE-ZINC03257754

 MMsINC code: MMs01334653
Type: Neutral
Formula: C21H17ClF3N3O3S
SMILES:   Clc1cc(cnc1NC(=O)c1cc(S(=O)(=O)N(CC)c2ccccc2)ccc1)C(F)(F)F
InChI:   InChI=1/C21H17ClF3N3O3S/c1-2-28(16-8-4-3-5-9-16)32(30,31)17-10-6-7-14(11-17)20(29)27-19-18(22)12-15(13-26-19)21(23,24)25/h3-13H,2H2,1H3,(H,26,27,29)

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Potential Energy
Epot(MMFF94)=98.5378 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 483.898 g/mol  logS: -6.26346  SlogP: 5.5328  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0471588  Sterimol/B1: 2.436  Sterimol/B2: 2.54915  Sterimol/B3: 5.50142
  Sterimol/B4: 7.42072  Sterimol/L: 19.7119 
 
 Surface and Volume Properties
  Accessible surface: 681.176  Positive charged surface: 287.285  Negative charged surface: 393.891  Volume: 392.5
  Hydrophobic surface: 456.736  Hydrophilic surface: 224.44
 
 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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.