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IFLAB-ZINC04247075

 MMsINC code: MMs02028539
Type: Neutral
Formula: C25H18N2O2S
SMILES:   s1c2c(nc1-c1ccc(NC(=O)Cc3c4c(ccc3)cccc4)cc1O)cccc2
InChI:   InChI=1/C25H18N2O2S/c28-22-15-18(12-13-20(22)25-27-21-10-3-4-11-23(21)30-25)26-24(29)14-17-8-5-7-16-6-1-2-9-19(16)17/h1-13,15,28H,14H2,(H,26,29)

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Potential Energy
Epot(MMFF94)=124.854 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.497 g/mol  logS: -8.30304  SlogP: 6.00327  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0469957  Sterimol/B1: 2.46419  Sterimol/B2: 3.2158  Sterimol/B3: 5.52193
  Sterimol/B4: 7.60057  Sterimol/L: 19.74 
 
 Surface and Volume Properties
  Accessible surface: 679.29  Positive charged surface: 373.36  Negative charged surface: 296.383  Volume: 382.5
  Hydrophobic surface: 582.304  Hydrophilic surface: 96.986
 
 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.