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PUBCHEM-ZINC00696074

 MMsINC code: MMs02730117
Type: Neutral
Formula: C23H25N3O3S
SMILES:   S(=O)(=O)(N1CCCCCC1)c1ccc(NC(=O)Nc2c3c(ccc2)cccc3)cc1
InChI:   InChI=1/C23H25N3O3S/c27-23(25-22-11-7-9-18-8-3-4-10-21(18)22)24-19-12-14-20(15-13-19)30(28,29)26-16-5-1-2-6-17-26/h3-4,7-15H,1-2,5-6,16-17H2,(H2,24,25,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=97.2423 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 423.537 g/mol  logS: -5.99941  SlogP: 5.0485  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0474329  Sterimol/B1: 2.18631  Sterimol/B2: 3.34334  Sterimol/B3: 5.38454
  Sterimol/B4: 5.79436  Sterimol/L: 21.0623 
 
 Surface and Volume Properties
  Accessible surface: 677.342  Positive charged surface: 407.88  Negative charged surface: 260.227  Volume: 392.375
  Hydrophobic surface: 579.733  Hydrophilic surface: 97.609
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.