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NCID-ZINC01586335

 MMsINC code: MMs02242498
Type: Tautomer
Formula: C13H18N2S2
SMILES:   s1c2c(nc1SCCN(CC)CC)cccc2
InChI:   InChI=1/C13H18N2S2/c1-3-15(4-2)9-10-16-13-14-11-7-5-6-8-12(11)17-13/h5-8H,3-4,9-10H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=38.8546 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 266.433 g/mol  logS: -4.24544  SlogP: 3.7302  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0412829  Sterimol/B1: 2.38775  Sterimol/B2: 2.42041  Sterimol/B3: 4.51398
  Sterimol/B4: 6.28947  Sterimol/L: 16.0339 
 
 Surface and Volume Properties
  Accessible surface: 519.268  Positive charged surface: 312.415  Negative charged surface: 206.854  Volume: 261.875
  Hydrophobic surface: 400.192  Hydrophilic surface: 119.076
 
 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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Parent related molecule:


MMs02242497
NCID-ZINC01586335