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OTAVA-ZINC00949161

 MMsINC code: MMs02557493
Type: Neutral
Formula: C27H30N2O6S
SMILES:   S(=O)(=O)(N1Cc2c(CC1C(=O)NCCc1cc(OC)c(OC)cc1)cccc2)c1ccc(OC)
cc1
InChI:   InChI=1/C27H30N2O6S/c1-33-22-9-11-23(12-10-22)36(31,32)29-18-21-7-5-4-6-20(21)17-24(29)27(30)28-15-14-19-8-13-25(34-2)26(16-19)35-3/h4-13,16,24H,14-15,17-18H2,1-3H3,(H,28,30)/t24-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=151.024 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 510.611 g/mol  logS: -5.40329  SlogP: 3.45324  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0992451  Sterimol/B1: 2.19865  Sterimol/B2: 3.11372  Sterimol/B3: 6.05711
  Sterimol/B4: 10.4109  Sterimol/L: 20.1364 
 
 Surface and Volume Properties
  Accessible surface: 805.699  Positive charged surface: 568.48  Negative charged surface: 237.219  Volume: 472
  Hydrophobic surface: 707.894  Hydrophilic surface: 97.805
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  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: 1
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Ions/Tautomers related molecules: no related molecules available.