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ENAMINE-ZINC02632889

 MMsINC code: MMs01263485
Type: Neutral
Formula: C31H29ClFNO6S
SMILES:   Clc1cccc(F)c1C=1C(=O)c2cc(CC)c(OC(=O)c3ccc(S(=O)(=O)N4CCCCCC
4)cc3)cc2OC=1C
InChI:   InChI=1/C31H29ClFNO6S/c1-3-20-17-23-27(39-19(2)28(30(23)35)29-24(32)9-8-10-25(29)33)18-26(20)40-31(36)21-11-13-22(14-12-21)41(37,38)34-15-6-4-5-7-16-34/h8-14,17-18H,3-7,15-16H2,1-2H3

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Potential Energy
Epot(MMFF94)=137.469 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 598.091 g/mol  logS: -9.25394  SlogP: 6.83167  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0459236  Sterimol/B1: 2.41948  Sterimol/B2: 3.24828  Sterimol/B3: 5.78095
  Sterimol/B4: 9.4496  Sterimol/L: 23.1523 
 
 Surface and Volume Properties
  Accessible surface: 847.368  Positive charged surface: 458.49  Negative charged surface: 388.879  Volume: 526.125
  Hydrophobic surface: 715.734  Hydrophilic surface: 131.634
 
 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.