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ENAMINE-ZINC03288904

 MMsINC code: MMs01352073
Type: Neutral
Formula: C27H21ClFNO6S
SMILES:   Clc1cccc(F)c1C=1C(=O)c2c(OC=1C)cc(OC(=O)c1cc(S(=O)(=O)N3CCCC
3)ccc1)cc2
InChI:   InChI=1/C27H21ClFNO6S/c1-16-24(25-21(28)8-5-9-22(25)29)26(31)20-11-10-18(15-23(20)35-16)36-27(32)17-6-4-7-19(14-17)37(33,34)30-12-2-3-13-30/h4-11,14-15H,2-3,12-13H2,1H3

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Potential Energy
Epot(MMFF94)=112.001 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 541.983 g/mol  logS: -8.17471  SlogP: 5.4891  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0363125  Sterimol/B1: 2.75258  Sterimol/B2: 3.41656  Sterimol/B3: 5.8713
  Sterimol/B4: 7.47532  Sterimol/L: 22.4301 
 
 Surface and Volume Properties
  Accessible surface: 797.7  Positive charged surface: 413.315  Negative charged surface: 384.385  Volume: 460
  Hydrophobic surface: 680.172  Hydrophilic surface: 117.528
 
 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.