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IBS-ZINC02438837

 MMsINC code: MMs01864595
Type: Ionized
Formula: C21H25N2O4S+
SMILES:   s1ccc(C)c1\C=C\1/Oc2c(ccc(O)c2C[NH+]2CCN(CC2)CCO)C/1=O
InChI:   InChI=1/C21H24N2O4S/c1-14-4-11-28-19(14)12-18-20(26)15-2-3-17(25)16(21(15)27-18)13-23-7-5-22(6-8-23)9-10-24/h2-4,11-12,24-25H,5-10,13H2,1H3/p+1/b18-12-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.1131 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.507 g/mol  logS: -3.84493  SlogP: 1.33752  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.106283  Sterimol/B1: 2.29797  Sterimol/B2: 3.5463  Sterimol/B3: 5.95339
  Sterimol/B4: 8.57093  Sterimol/L: 16.6311 
 
 Surface and Volume Properties
  Accessible surface: 668.866  Positive charged surface: 453.322  Negative charged surface: 215.544  Volume: 379.625
  Hydrophobic surface: 537.771  Hydrophilic surface: 131.095
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs01864594
IBS-ZINC02438837