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COMGENEX-ZINC06688270

 MMsINC code: MMs01183173
Type: Neutral
Formula: C16H24N2OS
SMILES:   S1C(C)C(=O)N(CCNC(C)C)C1c1ccc(cc1)C
InChI:   InChI=1/C16H24N2OS/c1-11(2)17-9-10-18-15(19)13(4)20-16(18)14-7-5-12(3)6-8-14/h5-8,11,13,16-17H,9-10H2,1-4H3/t13-,16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=43.0964 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 292.447 g/mol  logS: -3.66896  SlogP: 3.05102  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.157272  Sterimol/B1: 2.16074  Sterimol/B2: 2.72064  Sterimol/B3: 4.86392
  Sterimol/B4: 9.47485  Sterimol/L: 13.8345 
 
 Surface and Volume Properties
  Accessible surface: 544.842  Positive charged surface: 357.207  Negative charged surface: 187.635  Volume: 301.625
  Hydrophobic surface: 406.132  Hydrophilic surface: 138.71
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs01183174
COMGENEX-ZINC06688270