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CHEMBRIDGE-ZINC01778452

 MMsINC code: MMs00697006
Type: Neutral
Formula: C24H23N3OS
SMILES:   s1c2CC(CCc2c2c1ncnc2Nc1ccc(OCc2ccccc2)cc1)C
InChI:   InChI=1/C24H23N3OS/c1-16-7-12-20-21(13-16)29-24-22(20)23(25-15-26-24)27-18-8-10-19(11-9-18)28-14-17-5-3-2-4-6-17/h2-6,8-11,15-16H,7,12-14H2,1H3,(H,25,26,27)/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=116.325 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.534 g/mol  logS: -7.90656  SlogP: 6.40504  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0225092  Sterimol/B1: 2.52715  Sterimol/B2: 3.52851  Sterimol/B3: 3.79693
  Sterimol/B4: 7.82813  Sterimol/L: 21.6668 
 
 Surface and Volume Properties
  Accessible surface: 689.001  Positive charged surface: 425.184  Negative charged surface: 258.075  Volume: 385.625
  Hydrophobic surface: 588.452  Hydrophilic surface: 100.549
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.