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PUBCHEM-ZINC03631439

 MMsINC code: MMs03027681
Type: Neutral
Formula: C10H18N2S
SMILES:   s1cnc(C)c1CCN(CC)CC
InChI:   InChI=1/C10H18N2S/c1-4-12(5-2)7-6-10-9(3)11-8-13-10/h8H,4-7H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=29.1025 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 198.334 g/mol  logS: -1.30816  SlogP: 2.33579  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.129666  Sterimol/B1: 2.19895  Sterimol/B2: 2.8777  Sterimol/B3: 4.10116
  Sterimol/B4: 6.55475  Sterimol/L: 12.4439 
 
 Surface and Volume Properties
  Accessible surface: 426.183  Positive charged surface: 301.241  Negative charged surface: 124.942  Volume: 209.25
  Hydrophobic surface: 338.201  Hydrophilic surface: 87.982
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs03027682
PUBCHEM-ZINC03631439