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ENAMINE-ZINC03417408

 MMsINC code: MMs01429747
Type: Neutral
Formula: C23H22ClF3N2O5S
SMILES:   Clc1ccc(S(=O)(=O)N2CCN(CC2)C(=O)c2oc3c(cc(OCC)cc3)c2C)cc1C(F
)(F)F
InChI:   InChI=1/C23H22ClF3N2O5S/c1-3-33-15-4-7-20-17(12-15)14(2)21(34-20)22(30)28-8-10-29(11-9-28)35(31,32)16-5-6-19(24)18(13-16)23(25,26)27/h4-7,12-13H,3,8-11H2,1-2H3

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Potential Energy
Epot(MMFF94)=112.456 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 530.951 g/mol  logS: -7.20891  SlogP: 5.27032  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0542146  Sterimol/B1: 3.77483  Sterimol/B2: 4.07589  Sterimol/B3: 4.8122
  Sterimol/B4: 7.58824  Sterimol/L: 21.2545 
 
 Surface and Volume Properties
  Accessible surface: 766.664  Positive charged surface: 401.332  Negative charged surface: 360.089  Volume: 431.375
  Hydrophobic surface: 559.654  Hydrophilic surface: 207.01
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.