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PUBCHEM-ZINC02016887

 MMsINC code: MMs02852774
Type: Neutral
Formula: C8H18N2S2
SMILES:   SC(=S)N(CCN(CC)CC)C
InChI:   InChI=1/C8H18N2S2/c1-4-10(5-2)7-6-9(3)8(11)12/h4-7H2,1-3H3,(H,11,12)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=35.1581 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 206.378 g/mol  logS: -2.72575  SlogP: 1.4747  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.127596  Sterimol/B1: 2.10381  Sterimol/B2: 2.97544  Sterimol/B3: 3.60184
  Sterimol/B4: 6.96606  Sterimol/L: 12.2546 
 
 Surface and Volume Properties
  Accessible surface: 430.136  Positive charged surface: 284.577  Negative charged surface: 145.559  Volume: 211.375
  Hydrophobic surface: 278.489  Hydrophilic surface: 151.647
 
 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


MMs02852775
PUBCHEM-ZINC02016887