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PUBCHEM-ZINC06869324

 MMsINC code: MMs03883454
Type: Neutral
Formula: C23H22N4O2S
SMILES:   s1c(ccc1C(=O)NNC(=O)c1ccc(cc1)C)-c1nc2c(n1CCC)cccc2
InChI:   InChI=1/C23H22N4O2S/c1-3-14-27-18-7-5-4-6-17(18)24-21(27)19-12-13-20(30-19)23(29)26-25-22(28)16-10-8-15(2)9-11-16/h4-13H,3,14H2,1-2H3,(H,25,28)(H,26,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.4128 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.521 g/mol  logS: -7.36114  SlogP: 4.82442  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0167737  Sterimol/B1: 2.28322  Sterimol/B2: 2.51392  Sterimol/B3: 4.12794
  Sterimol/B4: 8.56994  Sterimol/L: 22.7269 
 
 Surface and Volume Properties
  Accessible surface: 715.67  Positive charged surface: 394.305  Negative charged surface: 321.364  Volume: 396.125
  Hydrophobic surface: 572.756  Hydrophilic surface: 142.914
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.