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CHEMSTAR-ZINC03098371

 MMsINC code: MMs01083182
Type: Ionized
Formula: C15H20N5OS+
SMILES:   S(CCC[NH+](C)C)c1nc2[nH]c3c(cc(OC)cc3)c2nn1
InChI:   InChI=1/C15H19N5OS/c1-20(2)7-4-8-22-15-17-14-13(18-19-15)11-9-10(21-3)5-6-12(11)16-14/h5-6,9H,4,7-8H2,1-3H3,(H,16,17,19)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.663 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 318.425 g/mol  logS: -4.89923  SlogP: 1.1414  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0131842  Sterimol/B1: 2.38155  Sterimol/B2: 3.87768  Sterimol/B3: 4.2038
  Sterimol/B4: 4.82014  Sterimol/L: 19.8737 
 
 Surface and Volume Properties
  Accessible surface: 595.828  Positive charged surface: 435.703  Negative charged surface: 153.876  Volume: 304.75
  Hydrophobic surface: 399.089  Hydrophilic surface: 196.739
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 1
  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:


MMs01083181
CHEMSTAR-ZINC03098371