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PUBCHEM-ZINC02019463

 MMsINC code: MMs02855091
Type: Neutral
Formula: C10H20N2S2
SMILES:   S=C(N(CC)CC)C(=S)N(CC)CC
InChI:   InChI=1/C10H20N2S2/c1-5-11(6-2)9(13)10(14)12(7-3)8-4/h5-8H2,1-4H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.5932 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 232.416 g/mol  logS: -3.97634  SlogP: 2.3248  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.205256  Sterimol/B1: 2.24041  Sterimol/B2: 2.5403  Sterimol/B3: 6.30741
  Sterimol/B4: 6.4244  Sterimol/L: 12.0523 
 
 Surface and Volume Properties
  Accessible surface: 438.692  Positive charged surface: 266.588  Negative charged surface: 172.104  Volume: 242.375
  Hydrophobic surface: 265.73  Hydrophilic surface: 172.962
 
 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: no related molecules available.