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IBS-ZINC05208384

 MMsINC code: MMs01930928
Type: Neutral
Formula: C18H18N4O3S2
SMILES:   S1\C(=C/c2ccc(OC)cc2)\C(=O)N(CC(=O)NCCc2nc[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)/b15-8-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.0135 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.499 g/mol  logS: -5.04741  SlogP: 1.97837  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0395353  Sterimol/B1: 2.32332  Sterimol/B2: 5.01945  Sterimol/B3: 5.11319
  Sterimol/B4: 5.61567  Sterimol/L: 21.9107 
 
 Surface and Volume Properties
  Accessible surface: 679.341  Positive charged surface: 422.136  Negative charged surface: 257.205  Volume: 356
  Hydrophobic surface: 424.754  Hydrophilic surface: 254.587
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs01930929
IBS-ZINC05208384