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OTAVA-ZINC02889355

 MMsINC code: MMs02581289
Type: Neutral
Formula: C31H29N3O3S2
SMILES:   s1c2c(nc1-c1ccc(NC(=O)c3ccc(cc3)CNS(=O)(=O)c3c(C)c(cc(C)c3C)
C)cc1)cccc2
InChI:   InChI=1/C31H29N3O3S2/c1-19-17-20(2)22(4)29(21(19)3)39(36,37)32-18-23-9-11-24(12-10-23)30(35)33-26-15-13-25(14-16-26)31-34-27-7-5-6-8-28(27)38-31/h5-17,32H,18H2,1-4H3,(H,33,35)

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Potential Energy
Epot(MMFF94)=156.288 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 555.723 g/mol  logS: -9.6003  SlogP: 7.19418  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0228571  Sterimol/B1: 2.44324  Sterimol/B2: 2.78964  Sterimol/B3: 6.76031
  Sterimol/B4: 7.01646  Sterimol/L: 26.8167 
 
 Surface and Volume Properties
  Accessible surface: 869.565  Positive charged surface: 463.022  Negative charged surface: 406.542  Volume: 516.375
  Hydrophobic surface: 739.864  Hydrophilic surface: 129.701
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.