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CHEMDIV-ZINC02922784

 MMsINC code: MMs00891638
Type: Neutral
Formula: C29H24N4O5S
SMILES:   s1c2N=CN(CC(=O)Nc3ccccc3OC)C(=O)c2c(C)c1C(=O)Nc1ccc(Oc2ccccc
2)cc1
InChI:   InChI=1/C29H24N4O5S/c1-18-25-28(30-17-33(29(25)36)16-24(34)32-22-10-6-7-11-23(22)37-2)39-26(18)27(35)31-19-12-14-21(15-13-19)38-20-8-4-3-5-9-20/h3-15,17H,16H2,1-2H3,(H,31,35)(H,32,34)

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Potential Energy
Epot(MMFF94)=155.515 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 540.6 g/mol  logS: -8.05965  SlogP: 5.86402  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0215973  Sterimol/B1: 2.16653  Sterimol/B2: 4.42708  Sterimol/B3: 5.35228
  Sterimol/B4: 6.03029  Sterimol/L: 27.3643 
 
 Surface and Volume Properties
  Accessible surface: 849.575  Positive charged surface: 515.151  Negative charged surface: 334.424  Volume: 489.625
  Hydrophobic surface: 714.656  Hydrophilic surface: 134.919
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.