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CHEMDIV-ZINC03638443

 MMsINC code: MMs00912831
Type: Neutral
Formula: C25H30N2O2S
SMILES:   S1CC(=O)N(c2cc(ccc12)C(=O)NC1CCCCCCC1)Cc1cc(ccc1)C
InChI:   InChI=1/C25H30N2O2S/c1-18-8-7-9-19(14-18)16-27-22-15-20(12-13-23(22)30-17-24(27)28)25(29)26-21-10-5-3-2-4-6-11-21/h7-9,12-15,21H,2-6,10-11,16-17H2,1H3,(H,26,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=156.09 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 422.593 g/mol  logS: -7.54075  SlogP: 5.74302  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.092937  Sterimol/B1: 2.22968  Sterimol/B2: 3.38212  Sterimol/B3: 5.18411
  Sterimol/B4: 9.44682  Sterimol/L: 16.5473 
 
 Surface and Volume Properties
  Accessible surface: 696.596  Positive charged surface: 435.636  Negative charged surface: 260.961  Volume: 414
  Hydrophobic surface: 591.328  Hydrophilic surface: 105.268
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.