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PUBCHEM-ZINC06528236

 MMsINC code: MMs03784064
Type: Neutral
Formula: C13H20N2OS
SMILES:   s1cccc1CC(=O)NCCN1CCCCC1
InChI:   InChI=1/C13H20N2OS/c16-13(11-12-5-4-10-17-12)14-6-9-15-7-2-1-3-8-15/h4-5,10H,1-3,6-9,11H2,(H,14,16)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=33.1986 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 252.382 g/mol  logS: -2.05119  SlogP: 1.89267  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0436943  Sterimol/B1: 2.45041  Sterimol/B2: 3.51108  Sterimol/B3: 4.17766
  Sterimol/B4: 4.44952  Sterimol/L: 16.5022 
 
 Surface and Volume Properties
  Accessible surface: 516.294  Positive charged surface: 362.012  Negative charged surface: 154.282  Volume: 254.875
  Hydrophobic surface: 470.239  Hydrophilic surface: 46.055
 
 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


MMs03784065
PUBCHEM-ZINC06528236