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ANALYTICONDISCOVERY-ZINC08296548

 MMsINC code: MMs00039449
Type: Neutral
Formula: C25H27N3O3S
SMILES:   S(C)c1ccc(cc1)-c1cc2c(NC(=O)C3N(CCC3NC(=O)C3CCCC3)C2=O)cc1
InChI:   InChI=1/C25H27N3O3S/c1-32-18-9-6-15(7-10-18)17-8-11-20-19(14-17)25(31)28-13-12-21(22(28)24(30)26-20)27-23(29)16-4-2-3-5-16/h6-11,14,16,21-22H,2-5,12-13H2,1H3,(H,26,30)(H,27,29)/t21-,22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=129.248 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 449.575 g/mol  logS: -7.08621  SlogP: 3.9171  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0878266  Sterimol/B1: 2.66821  Sterimol/B2: 3.88806  Sterimol/B3: 5.60966
  Sterimol/B4: 7.55753  Sterimol/L: 21.4813 
 
 Surface and Volume Properties
  Accessible surface: 734.92  Positive charged surface: 444.08  Negative charged surface: 279.945  Volume: 422.625
  Hydrophobic surface: 568.598  Hydrophilic surface: 166.322
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.