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NCID-ZINC01659106

 MMsINC code: MMs02296786
Type: Neutral
Formula: C21H25N2O4S+
SMILES:   S(C(=O)CCCC[n+]1ccccc1)c1ccccc1C(=O)NC(C(OC)=O)C
InChI:   InChI=1/C21H24N2O4S/c1-16(21(26)27-2)22-20(25)17-10-4-5-11-18(17)28-19(24)12-6-9-15-23-13-7-3-8-14-23/h3-5,7-8,10-11,13-14,16H,6,9,12,15H2,1-2H3/p+1/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.3465 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.507 g/mol  logS: -4.36638  SlogP: 3.021  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0323729  Sterimol/B1: 2.50804  Sterimol/B2: 4.64685  Sterimol/B3: 4.81236
  Sterimol/B4: 9.52152  Sterimol/L: 18.7039 
 
 Surface and Volume Properties
  Accessible surface: 709.893  Positive charged surface: 475.063  Negative charged surface: 234.83  Volume: 386.375
  Hydrophobic surface: 553.787  Hydrophilic surface: 156.106
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  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: 1
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Ions/Tautomers related molecules: no related molecules available.