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NCID-ZINC06018523

MMsINC code: MMs02517557

Type: Neutral
Formula: C23H29N2O4S+
SMILES:   S(C(=O)CCCC[n+]1ccccc1)c1ccccc1C(=O)NC(C(CC)C)C(O)=O
InChI:   InChI=1/C23H28N2O4S/c1-3-17(2)21(23(28)29)24-22(27)18-11-5-6-12-19(18)30-20(26)13-7-10-16-25-14-8-4-9-15-25/h4-6,8-9,11-12,14-15,17,21H,3,7,10,13,16H2,1-2H3,(H-,24,27,28,29)/p+1/t17-,21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=106.384 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 429.561 g/mol  logS: -4.87281  SlogP: 3.9588  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0396672  Sterimol/B1: 2.54494  Sterimol/B2: 3.43392  Sterimol/B3: 3.92759
  Sterimol/B4: 11.7948  Sterimol/L: 18.6102 
 
 Surface and Volume Properties
  Accessible surface: 736.561  Positive charged surface: 482.617  Negative charged surface: 253.944  Volume: 417.625
  Hydrophobic surface: 536.57  Hydrophilic surface: 199.991
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 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


MMs02517558
NCID-ZINC06018523