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ENAMINE-ZINC03229058

 MMsINC code: MMs01318006
Type: Neutral
Formula: C27H24N2O4S2
SMILES:   s1cccc1S(=O)(=O)N1Cc2c(CC1C(=O)Nc1ccc(OCc3ccccc3)cc1)cccc2
InChI:   InChI=1/C27H24N2O4S2/c30-27(28-23-12-14-24(15-13-23)33-19-20-7-2-1-3-8-20)25-17-21-9-4-5-10-22(21)18-29(25)35(31,32)26-11-6-16-34-26/h1-16,25H,17-19H2,(H,28,30)/t25-/m1/s1

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Potential Energy
Epot(MMFF94)=154.585 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 504.631 g/mol  logS: -7.02993  SlogP: 5.61417  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0317452  Sterimol/B1: 3.50349  Sterimol/B2: 4.58949  Sterimol/B3: 4.65775
  Sterimol/B4: 8.06926  Sterimol/L: 22.6827 
 
 Surface and Volume Properties
  Accessible surface: 758.599  Positive charged surface: 415.255  Negative charged surface: 343.345  Volume: 454.375
  Hydrophobic surface: 681.331  Hydrophilic surface: 77.268
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.