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ENAMINE-ZINC03566123

 MMsINC code: MMs01511500
Type: Neutral
Formula: C17H25N3O2S
SMILES:   S(=O)(=O)(Nc1c(cccc1C(C)C)C(C)C)c1c(n[nH]c1C)C
InChI:   InChI=1/C17H25N3O2S/c1-10(2)14-8-7-9-15(11(3)4)16(14)20-23(21,22)17-12(5)18-19-13(17)6/h7-11,20H,1-6H3,(H,18,19)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.6598 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 335.472 g/mol  logS: -4.49136  SlogP: 4.07414  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.322792  Sterimol/B1: 2.20626  Sterimol/B2: 2.73628  Sterimol/B3: 6.58316
  Sterimol/B4: 7.0688  Sterimol/L: 12.1326 
 
 Surface and Volume Properties
  Accessible surface: 520.382  Positive charged surface: 320.383  Negative charged surface: 199.999  Volume: 327.75
  Hydrophobic surface: 348.028  Hydrophilic surface: 172.354
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.