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PUBCHEM-ZINC02015335

 MMsINC code: MMs02851696
Type: Neutral
Formula: C11H14N2S2
SMILES:   S(CCSCC)c1[nH]c2c(n1)cccc2
InChI:   InChI=1/C11H14N2S2/c1-2-14-7-8-15-11-12-9-5-3-4-6-10(9)13-11/h3-6H,2,7-8H2,1H3,(H,12,13)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=21.553 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 238.379 g/mol  logS: -4.74681  SlogP: 3.4081  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0111466  Sterimol/B1: 2.37521  Sterimol/B2: 2.37533  Sterimol/B3: 3.11211
  Sterimol/B4: 5.04132  Sterimol/L: 17.253 
 
 Surface and Volume Properties
  Accessible surface: 485.51  Positive charged surface: 302.657  Negative charged surface: 182.853  Volume: 230.75
  Hydrophobic surface: 342.355  Hydrophilic surface: 143.155
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: no related molecules available.