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PUBCHEM-ZINC01100560

 MMsINC code: MMs02770129
Type: Neutral
Formula: C23H25N3O6S
SMILES:   S(=O)(=O)(N1CCOCC1)c1ccc(NC(=O)C(N2C(=O)c3c(cccc3)C2=O)C(C)C
)cc1
InChI:   InChI=1/C23H25N3O6S/c1-15(2)20(26-22(28)18-5-3-4-6-19(18)23(26)29)21(27)24-16-7-9-17(10-8-16)33(30,31)25-11-13-32-14-12-25/h3-10,15,20H,11-14H2,1-2H3,(H,24,27)/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=110.653 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 471.534 g/mol  logS: -4.86695  SlogP: 1.9668  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.064349  Sterimol/B1: 2.07846  Sterimol/B2: 2.84984  Sterimol/B3: 5.11725
  Sterimol/B4: 9.60444  Sterimol/L: 18.8584 
 
 Surface and Volume Properties
  Accessible surface: 716.828  Positive charged surface: 433.693  Negative charged surface: 283.135  Volume: 418.75
  Hydrophobic surface: 531.791  Hydrophilic surface: 185.037
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  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: 0
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Ions/Tautomers related molecules: no related molecules available.