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CHEMSTAR-ZINC03098371

 MMsINC code: MMs01083181
Type: Neutral
Formula: C15H19N5OS
SMILES:   S(CCCN(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)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.4598 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 317.417 g/mol  logS: -4.92362  SlogP: 2.5585  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0127517  Sterimol/B1: 2.35914  Sterimol/B2: 3.81306  Sterimol/B3: 4.16719
  Sterimol/B4: 4.724  Sterimol/L: 19.8553 
 
 Surface and Volume Properties
  Accessible surface: 586.645  Positive charged surface: 426.516  Negative charged surface: 153.868  Volume: 301.375
  Hydrophobic surface: 443.713  Hydrophilic surface: 142.932
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  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


MMs01083182
CHEMSTAR-ZINC03098371