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OTAVA-ZINC00949155

 MMsINC code: MMs02557490
Type: Neutral
Formula: C27H24N2O4S
SMILES:   S(=O)(=O)(N1Cc2c(CC1C(=O)Nc1c3c(ccc1)cccc3)cccc2)c1ccc(OC)cc
1
InChI:   InChI=1/C27H24N2O4S/c1-33-22-13-15-23(16-14-22)34(31,32)29-18-21-9-3-2-8-20(21)17-26(29)27(30)28-25-12-6-10-19-7-4-5-11-24(19)25/h2-16,26H,17-18H2,1H3,(H,28,30)/t26-/m0/s1

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Potential Energy
Epot(MMFF94)=145.664 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 472.565 g/mol  logS: -7.1749  SlogP: 4.86907  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.138718  Sterimol/B1: 2.36937  Sterimol/B2: 4.27576  Sterimol/B3: 5.46898
  Sterimol/B4: 11.0267  Sterimol/L: 17.0828 
 
 Surface and Volume Properties
  Accessible surface: 708.063  Positive charged surface: 420.667  Negative charged surface: 278.268  Volume: 433.875
  Hydrophobic surface: 640.551  Hydrophilic surface: 67.512
 
 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: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.