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ENAMINE-ZINC03372386

 MMsINC code: MMs01402598
Type: Neutral
Formula: C25H26N2O2S
SMILES:   s1c2CCCCCc2cc1C(=O)Nc1ccccc1C(=O)NC(C)c1ccccc1
InChI:   InChI=1/C25H26N2O2S/c1-17(18-10-4-2-5-11-18)26-24(28)20-13-8-9-14-21(20)27-25(29)23-16-19-12-6-3-7-15-22(19)30-23/h2,4-5,8-11,13-14,16-17H,3,6-7,12,15H2,1H3,(H,26,28)(H,27,29)/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.2215 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.561 g/mol  logS: -7.00681  SlogP: 5.85574  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0369798  Sterimol/B1: 2.22623  Sterimol/B2: 3.51201  Sterimol/B3: 5.22708
  Sterimol/B4: 9.143  Sterimol/L: 19.4229 
 
 Surface and Volume Properties
  Accessible surface: 716.42  Positive charged surface: 435.52  Negative charged surface: 280.899  Volume: 408.75
  Hydrophobic surface: 642.231  Hydrophilic surface: 74.189
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.