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COMGENEX-ZINC06676903

 MMsINC code: MMs01179289
Type: Neutral
Formula: C23H18N2O3S
SMILES:   s1c2c(cc1C(=O)N(Cc1c3OCOc3ccc1)Cc1cccnc1)cccc2
InChI:   InChI=1/C23H18N2O3S/c26-23(21-11-17-6-1-2-9-20(17)29-21)25(13-16-5-4-10-24-12-16)14-18-7-3-8-19-22(18)28-15-27-19/h1-12H,13-15H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=135.208 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.474 g/mol  logS: -5.31113  SlogP: 5.4004  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.188187  Sterimol/B1: 3.3788  Sterimol/B2: 4.0248  Sterimol/B3: 4.76351
  Sterimol/B4: 9.56499  Sterimol/L: 14.8199 
 
 Surface and Volume Properties
  Accessible surface: 632.223  Positive charged surface: 379.289  Negative charged surface: 247.717  Volume: 370.25
  Hydrophobic surface: 546.546  Hydrophilic surface: 85.677
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.