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IFLAB-ZINC04328654

 MMsINC code: MMs02042116
Type: Neutral
Formula: C20H20N4O2S2
SMILES:   s1c(nnc1SCC(=O)NCCc1ccccc1)NC(=O)c1ccc(cc1)C
InChI:   InChI=1/C20H20N4O2S2/c1-14-7-9-16(10-8-14)18(26)22-19-23-24-20(28-19)27-13-17(25)21-12-11-15-5-3-2-4-6-15/h2-10H,11-13H2,1H3,(H,21,25)(H,22,23,26)

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Potential Energy
Epot(MMFF94)=78.9824 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.538 g/mol  logS: -7.39208  SlogP: 3.54979  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0116794  Sterimol/B1: 3.5338  Sterimol/B2: 3.61537  Sterimol/B3: 3.61953
  Sterimol/B4: 5.2138  Sterimol/L: 26.1194 
 
 Surface and Volume Properties
  Accessible surface: 729.466  Positive charged surface: 385.221  Negative charged surface: 344.246  Volume: 379.875
  Hydrophobic surface: 547.693  Hydrophilic surface: 181.773
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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: no related molecules available.