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PUBCHEM-ZINC03778847

 MMsINC code: MMs03075803
Type: Ionized
Formula: C21H29N2O5S+
SMILES:   s1cccc1C(=O)Nc1cc(C(OCC)=O)c(OCC(O)C[NH2+]C(C)(C)C)cc1
InChI:   InChI=1/C21H28N2O5S/c1-5-27-20(26)16-11-14(23-19(25)18-7-6-10-29-18)8-9-17(16)28-13-15(24)12-22-21(2,3)4/h6-11,15,22,24H,5,12-13H2,1-4H3,(H,23,25)/p+1/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.7878 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 421.538 g/mol  logS: -4.4425  SlogP: 2.2787  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0680058  Sterimol/B1: 2.49135  Sterimol/B2: 3.93259  Sterimol/B3: 4.38921
  Sterimol/B4: 10.1835  Sterimol/L: 20.4233 
 
 Surface and Volume Properties
  Accessible surface: 737.859  Positive charged surface: 472.958  Negative charged surface: 264.901  Volume: 405.125
  Hydrophobic surface: 574.628  Hydrophilic surface: 163.231
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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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Parent related molecule:


MMs03075802
PUBCHEM-ZINC03778847