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ENAMINE-ZINC03287878

 MMsINC code: MMs01351539
Type: Neutral
Formula: C20H21ClF3N3O4S
SMILES:   Clc1cc(S(=O)(=O)N(CC(=O)Nc2cc(ccc2N2CCOCC2)C(F)(F)F)C)ccc1
InChI:   InChI=1/C20H21ClF3N3O4S/c1-26(32(29,30)16-4-2-3-15(21)12-16)13-19(28)25-17-11-14(20(22,23)24)5-6-18(17)27-7-9-31-10-8-27/h2-6,11-12H,7-10,13H2,1H3,(H,25,28)

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Potential Energy
Epot(MMFF94)=164.041 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 491.918 g/mol  logS: -5.3046  SlogP: 3.7661  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0609003  Sterimol/B1: 2.44954  Sterimol/B2: 4.04913  Sterimol/B3: 4.83866
  Sterimol/B4: 8.11602  Sterimol/L: 17.6674 
 
 Surface and Volume Properties
  Accessible surface: 713.58  Positive charged surface: 376.093  Negative charged surface: 337.486  Volume: 401.625
  Hydrophobic surface: 509.633  Hydrophilic surface: 203.947
 
 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.