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SIAL-ZINC04543169

 MMsINC code: MMs03921401
Type: Neutral
Formula: C16H28N2S
SMILES:   s1cccc1C1(NCCN(CC)CC)CCCCC1
InChI:   InChI=1/C16H28N2S/c1-3-18(4-2)13-12-17-16(10-6-5-7-11-16)15-9-8-14-19-15/h8-9,14,17H,3-7,10-13H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.9664 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 280.48 g/mol  logS: -2.9555  SlogP: 4.1504  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.143866  Sterimol/B1: 2.44887  Sterimol/B2: 3.06343  Sterimol/B3: 4.09769
  Sterimol/B4: 9.09484  Sterimol/L: 12.3983 
 
 Surface and Volume Properties
  Accessible surface: 542.739  Positive charged surface: 382.441  Negative charged surface: 160.299  Volume: 303.125
  Hydrophobic surface: 490.702  Hydrophilic surface: 52.037
 
 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


MMs03921402
SIAL-ZINC04543169