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CHEMDIV-ZINC06802405

 MMsINC code: MMs01029457
Type: Neutral
Formula: C24H22N2O3S
SMILES:   S1CCN(c2cc(ccc12)C(=O)NCc1cc2OCOc2cc1)Cc1ccccc1
InChI:   InChI=1/C24H22N2O3S/c27-24(25-14-18-6-8-21-22(12-18)29-16-28-21)19-7-9-23-20(13-19)26(10-11-30-23)15-17-4-2-1-3-5-17/h1-9,12-13H,10-11,14-16H2,(H,25,27)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=163.534 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.517 g/mol  logS: -6.11956  SlogP: 4.9904  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0395191  Sterimol/B1: 2.55753  Sterimol/B2: 3.58238  Sterimol/B3: 3.98736
  Sterimol/B4: 7.98776  Sterimol/L: 21.1073 
 
 Surface and Volume Properties
  Accessible surface: 693.469  Positive charged surface: 427.289  Negative charged surface: 266.18  Volume: 392.5
  Hydrophobic surface: 541.761  Hydrophilic surface: 151.708
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.