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CHEMBLOCK-ZINC02545806

 MMsINC code: MMs00532902
Type: Neutral
Formula: C19H26N2S2
SMILES:   s1c2c(nc1SN(C1CCCCC1)C1CCCCC1)cccc2
InChI:   InChI=1/C19H26N2S2/c1-3-9-15(10-4-1)21(16-11-5-2-6-12-16)23-19-20-17-13-7-8-14-18(17)22-19/h7-8,13-16H,1-6,9-12H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.7261 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 346.563 g/mol  logS: -6.40828  SlogP: 6.2708  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.10113  Sterimol/B1: 3.6671  Sterimol/B2: 3.74897  Sterimol/B3: 4.29875
  Sterimol/B4: 6.21793  Sterimol/L: 16.0213 
 
 Surface and Volume Properties
  Accessible surface: 567.061  Positive charged surface: 372.186  Negative charged surface: 194.875  Volume: 341.625
  Hydrophobic surface: 553.041  Hydrophilic surface: 14.02
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.