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PUBCHEM-ZINC02836302

 MMsINC code: MMs02934099
Type: Neutral
Formula: C25H23N3O2S2
SMILES:   s1c2cc(NC(=O)c3cc(ccc3)C)ccc2nc1SCC(=O)NCc1ccc(cc1)C
InChI:   InChI=1/C25H23N3O2S2/c1-16-6-8-18(9-7-16)14-26-23(29)15-31-25-28-21-11-10-20(13-22(21)32-25)27-24(30)19-5-3-4-17(2)12-19/h3-13H,14-15H2,1-2H3,(H,26,29)(H,27,30)

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Potential Energy
Epot(MMFF94)=92.5846 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 461.61 g/mol  logS: -8.55143  SlogP: 5.84034  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0162022  Sterimol/B1: 2.17732  Sterimol/B2: 3.41365  Sterimol/B3: 4.07379
  Sterimol/B4: 7.76728  Sterimol/L: 26.2293 
 
 Surface and Volume Properties
  Accessible surface: 809.976  Positive charged surface: 443.91  Negative charged surface: 366.066  Volume: 433.5
  Hydrophobic surface: 657.651  Hydrophilic surface: 152.325
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.