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ENAMINE-ZINC03515684

MMsINC code: MMs01485922

Type: Neutral
Formula: C27H25N3O6S2
SMILES:   S(=O)(=O)(N1c2c(CC1C)cccc2)c1cc(ccc1)C(=O)Nc1ccc(S(=O)(=O)NC
c2occc2)cc1
InChI:   InChI=1/C27H25N3O6S2/c1-19-16-20-6-2-3-10-26(20)30(19)38(34,35)25-9-4-7-21(17-25)27(31)29-22-11-13-24(14-12-22)37(32,33)28-18-23-8-5-15-36-23/h2-15,17,19,28H,16,18H2,1H3,(H,29,31)/t19-/m1/s1

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Potential Energy
Epot(MMFF94)=95.718 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 551.644 g/mol  logS: -6.96082  SlogP: 4.41667  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.063826  Sterimol/B1: 3.48189  Sterimol/B2: 3.71439  Sterimol/B3: 5.88048
  Sterimol/B4: 6.01746  Sterimol/L: 23.5838 
 
 Surface and Volume Properties
  Accessible surface: 821.575  Positive charged surface: 409.176  Negative charged surface: 412.399  Volume: 479.625
  Hydrophobic surface: 618.528  Hydrophilic surface: 203.047
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.