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PUBCHEM-ZINC06693073

 MMsINC code: MMs03840794
Type: Neutral
Formula: C13H20N2S2
SMILES:   s1cc(nc1C1CN(CCC1=S)C)C(C)(C)C
InChI:   InChI=1/C13H20N2S2/c1-13(2,3)11-8-17-12(14-11)9-7-15(4)6-5-10(9)16/h8-9H,5-7H2,1-4H3/t9-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.8794 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 268.449 g/mol  logS: -2.4279  SlogP: 3.2296  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0922836  Sterimol/B1: 3.1935  Sterimol/B2: 3.95861  Sterimol/B3: 4.3018
  Sterimol/B4: 5.40407  Sterimol/L: 14.0084 
 
 Surface and Volume Properties
  Accessible surface: 497.353  Positive charged surface: 334.199  Negative charged surface: 163.154  Volume: 262.75
  Hydrophobic surface: 384.013  Hydrophilic surface: 113.34
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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: no related molecules available.