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COMGENEX-ZINC06838008

 MMsINC code: MMs01216146
Type: Neutral
Formula: C25H32N2O2S
SMILES:   S1CC(=O)N(C1c1ccc(NC(=O)C(CCCC)CC)cc1)c1ccccc1CC
InChI:   InChI=1/C25H32N2O2S/c1-4-7-10-19(6-3)24(29)26-21-15-13-20(14-16-21)25-27(23(28)17-30-25)22-12-9-8-11-18(22)5-2/h8-9,11-16,19,25H,4-7,10,17H2,1-3H3,(H,26,29)/t19-,25-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=120.035 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 424.609 g/mol  logS: -7.61989  SlogP: 6.27797  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0762381  Sterimol/B1: 2.97863  Sterimol/B2: 5.07095  Sterimol/B3: 5.84548
  Sterimol/B4: 6.24902  Sterimol/L: 20.6008 
 
 Surface and Volume Properties
  Accessible surface: 723.992  Positive charged surface: 467.294  Negative charged surface: 256.699  Volume: 430.5
  Hydrophobic surface: 567.559  Hydrophilic surface: 156.433
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.