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IBS-ZINC05208384

 MMsINC code: MMs01930929
Type: Ionized
Formula: C18H19N4O3S2+
SMILES:   S1\C(=C/c2ccc(OC)cc2)\C(=O)N(CC(=O)NCCc2[nH+]c[nH]c2)C1=S
InChI:   InChI=1/C18H18N4O3S2/c1-25-14-4-2-12(3-5-14)8-15-17(24)22(18(26)27-15)10-16(23)20-7-6-13-9-19-11-21-13/h2-5,8-9,11H,6-7,10H2,1H3,(H,19,21)(H,20,23)/p+1/b15-8-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=43.5336 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.507 g/mol  logS: -5.02302  SlogP: 1.39747  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0259114  Sterimol/B1: 4.25168  Sterimol/B2: 4.29567  Sterimol/B3: 4.47788
  Sterimol/B4: 5.90515  Sterimol/L: 22.1597 
 
 Surface and Volume Properties
  Accessible surface: 692.3  Positive charged surface: 474.786  Negative charged surface: 217.514  Volume: 364.75
  Hydrophobic surface: 390.651  Hydrophilic surface: 301.649
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 2
  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:


MMs01930928
IBS-ZINC05208384