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ENAMINE-ZINC07003084

 MMsINC code: MMs01718532
Type: Neutral
Formula: C15H24N2OS
SMILES:   s1cccc1CC(=O)NCC1(N(C)C)CCCCC1
InChI:   InChI=1/C15H24N2OS/c1-17(2)15(8-4-3-5-9-15)12-16-14(18)11-13-7-6-10-19-13/h6-7,10H,3-5,8-9,11-12H2,1-2H3,(H,16,18)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.8974 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 280.436 g/mol  logS: -2.76818  SlogP: 2.67127  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.112268  Sterimol/B1: 2.46354  Sterimol/B2: 3.04902  Sterimol/B3: 4.64444
  Sterimol/B4: 6.92893  Sterimol/L: 14.4872 
 
 Surface and Volume Properties
  Accessible surface: 523.134  Positive charged surface: 368.541  Negative charged surface: 154.593  Volume: 285.75
  Hydrophobic surface: 492.13  Hydrophilic surface: 31.004
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs01718533
ENAMINE-ZINC07003084