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PUBCHEM-ZINC04413955

 MMsINC code: MMs03120002
Type: Neutral
Formula: C20H25N3O4S
SMILES:   S(=O)(=O)(N1CCCCC1)c1cc(C)c(OCC(=O)NCc2ncccc2)cc1
InChI:   InChI=1/C20H25N3O4S/c1-16-13-18(28(25,26)23-11-5-2-6-12-23)8-9-19(16)27-15-20(24)22-14-17-7-3-4-10-21-17/h3-4,7-10,13H,2,5-6,11-12,14-15H2,1H3,(H,22,24)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.8048 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.503 g/mol  logS: -3.09869  SlogP: 2.52622  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0406731  Sterimol/B1: 2.2144  Sterimol/B2: 3.27275  Sterimol/B3: 4.90315
  Sterimol/B4: 8.56659  Sterimol/L: 20.7149 
 
 Surface and Volume Properties
  Accessible surface: 694.234  Positive charged surface: 467.27  Negative charged surface: 226.963  Volume: 376
  Hydrophobic surface: 569.26  Hydrophilic surface: 124.974
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.