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MAYBRIDGE-ZINC04324905

 MMsINC code: MMs02167008
Type: Ionized
Formula: C20H22N3O2S+
SMILES:   s1nnc(c1)-c1ccc(OCC(O)C[NH2+]C2CCc3c2cccc3)cc1
InChI:   InChI=1/C20H21N3O2S/c24-16(11-21-19-10-7-14-3-1-2-4-18(14)19)12-25-17-8-5-15(6-9-17)20-13-26-23-22-20/h1-6,8-9,13,16,19,21,24H,7,10-12H2/p+1/t16-,19+/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.7217 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 368.481 g/mol  logS: -4.21826  SlogP: 2.29117  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0322225  Sterimol/B1: 2.77547  Sterimol/B2: 3.02319  Sterimol/B3: 4.20215
  Sterimol/B4: 5.90222  Sterimol/L: 21.7393 
 
 Surface and Volume Properties
  Accessible surface: 654.711  Positive charged surface: 424.814  Negative charged surface: 229.897  Volume: 354
  Hydrophobic surface: 553.151  Hydrophilic surface: 101.56
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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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Parent related molecule:


MMs02167007
MAYBRIDGE-ZINC04324905