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PUBCHEM-ZINC00654988

 MMsINC code: MMs02721325
Type: Neutral
Formula: C27H23N3O3S2
SMILES:   s1c2cc(ccc2nc1-c1ccc(NC(=O)CN(S(=O)(=O)C)c2c3c(ccc2)cccc3)cc
1)C
InChI:   InChI=1/C27H23N3O3S2/c1-18-10-15-23-25(16-18)34-27(29-23)20-11-13-21(14-12-20)28-26(31)17-30(35(2,32)33)24-9-5-7-19-6-3-4-8-22(19)24/h3-16H,17H2,1-2H3,(H,28,31)

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Potential Energy
Epot(MMFF94)=130.209 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 501.631 g/mol  logS: -9.01744  SlogP: 5.82962  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0598251  Sterimol/B1: 3.42669  Sterimol/B2: 4.00528  Sterimol/B3: 4.98986
  Sterimol/B4: 6.32083  Sterimol/L: 23.6113 
 
 Surface and Volume Properties
  Accessible surface: 780.442  Positive charged surface: 405.998  Negative charged surface: 365.693  Volume: 456
  Hydrophobic surface: 669.859  Hydrophilic surface: 110.583
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.