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ENAMINE-ZINC02624775

 MMsINC code: MMs01257916
Type: Neutral
Formula: C29H25N3O3S2
SMILES:   s1c2cc(ccc2nc1-c1ccc(NC(=O)CN(S(=O)(=O)c2ccc(cc2)C)c2ccccc2)
cc1)C
InChI:   InChI=1/C29H25N3O3S2/c1-20-8-15-25(16-9-20)37(34,35)32(24-6-4-3-5-7-24)19-28(33)30-23-13-11-22(12-14-23)29-31-26-17-10-21(2)18-27(26)36-29/h3-18H,19H2,1-2H3,(H,30,33)

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Potential Energy
Epot(MMFF94)=130.833 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 527.669 g/mol  logS: -9.43734  SlogP: 6.41414  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0424589  Sterimol/B1: 2.75839  Sterimol/B2: 4.29099  Sterimol/B3: 4.32972
  Sterimol/B4: 9.46038  Sterimol/L: 25.0292 
 
 Surface and Volume Properties
  Accessible surface: 835.471  Positive charged surface: 454.859  Negative charged surface: 380.612  Volume: 487.375
  Hydrophobic surface: 734.063  Hydrophilic surface: 101.408
 
 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.