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PUBCHEM-ZINC03647193

 MMsINC code: MMs03033127
Type: Neutral
Formula: C25H24N2O4S2
SMILES:   s1c2c(N(CCNC2=O)CC(C)C)c2cc(OS(=O)(=O)c3c4c(ccc3)cccc4)ccc12
InChI:   InChI=1/C25H24N2O4S2/c1-16(2)15-27-13-12-26-25(28)24-23(27)20-14-18(10-11-21(20)32-24)31-33(29,30)22-9-5-7-17-6-3-4-8-19(17)22/h3-11,14,16H,12-13,15H2,1-2H3,(H,26,28)

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Potential Energy
Epot(MMFF94)=177.012 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 480.609 g/mol  logS: -7.96657  SlogP: 5.028  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0543091  Sterimol/B1: 2.70709  Sterimol/B2: 2.96087  Sterimol/B3: 4.36263
  Sterimol/B4: 8.5178  Sterimol/L: 17.7351 
 
 Surface and Volume Properties
  Accessible surface: 679.763  Positive charged surface: 375.276  Negative charged surface: 294.331  Volume: 427.375
  Hydrophobic surface: 508.779  Hydrophilic surface: 170.984
 
 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: 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.