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NIH-ZINC06577484

 MMsINC code: MMs02541785
Type: Neutral
Formula: C25H27N3O2S
SMILES:   s1ccc(-n2cccc2)c1C(=O)N1CCC(CC1)C(=O)NC1CCCc2c1cccc2
InChI:   InChI=1/C25H27N3O2S/c29-24(26-21-9-5-7-18-6-1-2-8-20(18)21)19-10-15-28(16-11-19)25(30)23-22(12-17-31-23)27-13-3-4-14-27/h1-4,6,8,12-14,17,19,21H,5,7,9-11,15-16H2,(H,26,29)/t21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.0235 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 433.576 g/mol  logS: -4.54297  SlogP: 4.68027  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0850335  Sterimol/B1: 2.92912  Sterimol/B2: 4.39521  Sterimol/B3: 5.66944
  Sterimol/B4: 6.91098  Sterimol/L: 19.0668 
 
 Surface and Volume Properties
  Accessible surface: 701.955  Positive charged surface: 421.173  Negative charged surface: 280.782  Volume: 414.375
  Hydrophobic surface: 626.055  Hydrophilic surface: 75.9
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.