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PUBCHEM-ZINC03730680

 MMsINC code: MMs03060924
Type: Neutral
Formula: C14H24N2S
SMILES:   s1ccc(C)c1C(N1CCNCC1)CCCC
InChI:   InChI=1/C14H24N2S/c1-3-4-5-13(14-12(2)6-11-17-14)16-9-7-15-8-10-16/h6,11,13,15H,3-5,7-10H2,1-2H3/t13-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.2853 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 252.426 g/mol  logS: -2.69867  SlogP: 3.28852  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.250144  Sterimol/B1: 3.28714  Sterimol/B2: 3.85043  Sterimol/B3: 4.71148
  Sterimol/B4: 6.29054  Sterimol/L: 12.9816 
 
 Surface and Volume Properties
  Accessible surface: 497.557  Positive charged surface: 363.829  Negative charged surface: 133.729  Volume: 270.5
  Hydrophobic surface: 440.653  Hydrophilic surface: 56.904
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs03060925
PUBCHEM-ZINC03730680