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PUBCHEM-ZINC05715067

 MMsINC code: MMs03356548
Type: Neutral
Formula: C12H18N2S2
SMILES:   S(C\C=C\n1cccc1)C(=S)N(CC)CC
InChI:   InChI=1/C12H18N2S2/c1-3-14(4-2)12(15)16-11-7-10-13-8-5-6-9-13/h5-10H,3-4,11H2,1-2H3/b10-7+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=37.8463 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 254.422 g/mol  logS: -3.23542  SlogP: 3.3187  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0620875  Sterimol/B1: 2.45343  Sterimol/B2: 3.22582  Sterimol/B3: 3.8461
  Sterimol/B4: 6.92439  Sterimol/L: 16.3041 
 
 Surface and Volume Properties
  Accessible surface: 506.906  Positive charged surface: 287.357  Negative charged surface: 219.548  Volume: 259.5
  Hydrophobic surface: 339.387  Hydrophilic surface: 167.519
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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.