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CHEMBRIDGE-ZINC02181865

 MMsINC code: MMs00703718
Type: Neutral
Formula: C10H18N2OS
SMILES:   s1c(ccc1C)CNCCNCCO
InChI:   InChI=1/C10H18N2OS/c1-9-2-3-10(14-9)8-12-5-4-11-6-7-13/h2-3,11-13H,4-8H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=29.9133 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 214.333 g/mol  logS: -0.80984  SlogP: 0.99442  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0418705  Sterimol/B1: 2.45702  Sterimol/B2: 3.29047  Sterimol/B3: 3.301
  Sterimol/B4: 4.66891  Sterimol/L: 16.7608 
 
 Surface and Volume Properties
  Accessible surface: 482.83  Positive charged surface: 350.739  Negative charged surface: 132.091  Volume: 221.125
  Hydrophobic surface: 390.034  Hydrophilic surface: 92.796
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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


MMs00703719
CHEMBRIDGE-ZINC02181865