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PUBCHEM-ZINC00693094

 MMsINC code: MMs02729472
Type: Neutral
Formula: C29H35FN2O4S2
SMILES:   s1cccc1CN(Cc1ccc(F)cc1)C(=O)CN(S(=O)(=O)c1ccc(cc1)C(C)(C)C)C
C1OCCC1
InChI:   InChI=1/C29H35FN2O4S2/c1-29(2,3)23-10-14-27(15-11-23)38(34,35)32(19-25-6-4-16-36-25)21-28(33)31(20-26-7-5-17-37-26)18-22-8-12-24(30)13-9-22/h5,7-15,17,25H,4,6,16,18-21H2,1-3H3/t25-/m1/s1

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Potential Energy
Epot(MMFF94)=120.219 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 558.739 g/mol  logS: -7.71707  SlogP: 6.1162  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.436947  Sterimol/B1: 6.1234  Sterimol/B2: 6.75371  Sterimol/B3: 7.61919
  Sterimol/B4: 8.06984  Sterimol/L: 14.4398 
 
 Surface and Volume Properties
  Accessible surface: 827.892  Positive charged surface: 497.868  Negative charged surface: 330.025  Volume: 524.625
  Hydrophobic surface: 713.416  Hydrophilic surface: 114.476
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.