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COMGENEX-ZINC00690722

 MMsINC code: MMs01124255
Type: Neutral
Formula: C24H21NO3S
SMILES:   S1CCN(C(=O)C(c2ccccc2)c2ccccc2)C1c1cc2OCOc2cc1
InChI:   InChI=1/C24H21NO3S/c26-23(22(17-7-3-1-4-8-17)18-9-5-2-6-10-18)25-13-14-29-24(25)19-11-12-20-21(15-19)28-16-27-20/h1-12,15,22,24H,13-14,16H2/t24-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=117.476 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.502 g/mol  logS: -5.8734  SlogP: 4.9169  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.168852  Sterimol/B1: 3.34934  Sterimol/B2: 4.98639  Sterimol/B3: 5.29633
  Sterimol/B4: 8.09975  Sterimol/L: 16.6378 
 
 Surface and Volume Properties
  Accessible surface: 654.951  Positive charged surface: 392.933  Negative charged surface: 262.018  Volume: 382.25
  Hydrophobic surface: 549.169  Hydrophilic surface: 105.782
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.