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PUBCHEM-ZINC06860193

 MMsINC code: MMs03879128
Type: Neutral
Formula: C22H22N2O3S
SMILES:   s1c2cc(ccc2nc1-c1ccc(NC(=O)C2CCCCC2C(O)=O)cc1)C
InChI:   InChI=1/C22H22N2O3S/c1-13-6-11-18-19(12-13)28-21(24-18)14-7-9-15(10-8-14)23-20(25)16-4-2-3-5-17(16)22(26)27/h6-12,16-17H,2-5H2,1H3,(H,23,25)(H,26,27)/t16-,17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.2086 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.495 g/mol  logS: -6.52328  SlogP: 5.10122  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0299593  Sterimol/B1: 2.90625  Sterimol/B2: 4.09766  Sterimol/B3: 4.23922
  Sterimol/B4: 4.93456  Sterimol/L: 21.447 
 
 Surface and Volume Properties
  Accessible surface: 665.763  Positive charged surface: 405.099  Negative charged surface: 260.664  Volume: 368
  Hydrophobic surface: 539.881  Hydrophilic surface: 125.882
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs03879129
PUBCHEM-ZINC06860193