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PUBCHEM-ZINC02876956

 MMsINC code: MMs02950872
Type: Neutral
Formula: C20H23N3O5S
SMILES:   S(=O)(=O)(NC1CCCCC1)c1ccc(NC(=O)c2cc(C)c([N+](=O)[O-])cc2)cc
1
InChI:   InChI=1/C20H23N3O5S/c1-14-13-15(7-12-19(14)23(25)26)20(24)21-16-8-10-18(11-9-16)29(27,28)22-17-5-3-2-4-6-17/h7-13,17,22H,2-6H2,1H3,(H,21,24)

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Potential Energy
Epot(MMFF94)=78.5734 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.486 g/mol  logS: -5.61469  SlogP: 3.76652  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0375496  Sterimol/B1: 3.02828  Sterimol/B2: 4.28718  Sterimol/B3: 4.68439
  Sterimol/B4: 5.75831  Sterimol/L: 19.819 
 
 Surface and Volume Properties
  Accessible surface: 665.393  Positive charged surface: 366.329  Negative charged surface: 299.064  Volume: 370.375
  Hydrophobic surface: 480.91  Hydrophilic surface: 184.483
 
 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.