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CHEMDIV-ZINC03655161

 MMsINC code: MMs00914745
Type: Neutral
Formula: C14H16N2S2
SMILES:   s1c2c(nc1CCC)cc1sc(nc1c2)CCC
InChI:   InChI=1/C14H16N2S2/c1-3-5-13-15-9-7-12-10(8-11(9)17-13)16-14(18-12)6-4-2/h7-8H,3-6H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=23.6395 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 276.428 g/mol  logS: -4.17366  SlogP: 4.81094  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0350276  Sterimol/B1: 2.51238  Sterimol/B2: 3.6305  Sterimol/B3: 3.81133
  Sterimol/B4: 4.05456  Sterimol/L: 17.9401 
 
 Surface and Volume Properties
  Accessible surface: 527.036  Positive charged surface: 331.612  Negative charged surface: 195.424  Volume: 266.25
  Hydrophobic surface: 443.026  Hydrophilic surface: 84.01
 
 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.