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PUBCHEM-ZINC00634078

 MMsINC code: MMs02716930
Type: Neutral
Formula: C23H22N4O4S
SMILES:   S(=O)(=O)(Nc1nc(ccn1)C)c1ccc(NC(=O)c2oc3c(cc(cc3)CC)c2C)cc1
InChI:   InChI=1/C23H22N4O4S/c1-4-16-5-10-20-19(13-16)15(3)21(31-20)22(28)26-17-6-8-18(9-7-17)32(29,30)27-23-24-12-11-14(2)25-23/h5-13H,4H2,1-3H3,(H,26,28)(H,24,25,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=37.1235 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 450.519 g/mol  logS: -7.58256  SlogP: 4.45511  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0658989  Sterimol/B1: 4.34752  Sterimol/B2: 4.68367  Sterimol/B3: 5.59824
  Sterimol/B4: 5.63395  Sterimol/L: 21.5068 
 
 Surface and Volume Properties
  Accessible surface: 734.057  Positive charged surface: 445.227  Negative charged surface: 283.431  Volume: 404.75
  Hydrophobic surface: 558.648  Hydrophilic surface: 175.409
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.