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PUBCHEM-ZINC01848809

 MMsINC code: MMs02824960
Type: Neutral
Formula: C23H17N3O3S
SMILES:   S1CC(=O)N(N2C(=Nc3c(cccc3)C2=O)c2ccccc2)C1c1cc(O)ccc1
InChI:   InChI=1/C23H17N3O3S/c27-17-10-6-9-16(13-17)23-25(20(28)14-30-23)26-21(15-7-2-1-3-8-15)24-19-12-5-4-11-18(19)22(26)29/h1-13,23,27H,14H2/t23-/m1/s1

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Potential Energy
Epot(MMFF94)=121.913 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.473 g/mol  logS: -6.45926  SlogP: 4.211  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.426587  Sterimol/B1: 3.50007  Sterimol/B2: 3.9838  Sterimol/B3: 6.67422
  Sterimol/B4: 7.5841  Sterimol/L: 13.9167 
 
 Surface and Volume Properties
  Accessible surface: 603.852  Positive charged surface: 324.631  Negative charged surface: 279.221  Volume: 371.125
  Hydrophobic surface: 463.747  Hydrophilic surface: 140.105
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.