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ENAMINE-ZINC03217575

 MMsINC code: MMs01311174
Type: Ionized
Formula: C20H29N2O2S+
SMILES:   s1cccc1COCC(O)C[NH+]1CCN(CC1)c1cccc(C)c1C
InChI:   InChI=1/C20H28N2O2S/c1-16-5-3-7-20(17(16)2)22-10-8-21(9-11-22)13-18(23)14-24-15-19-6-4-12-25-19/h3-7,12,18,23H,8-11,13-15H2,1-2H3/p+1/t18-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=108.115 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 361.53 g/mol  logS: -3.48369  SlogP: 1.91394  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0663503  Sterimol/B1: 3.0698  Sterimol/B2: 3.36859  Sterimol/B3: 5.60123
  Sterimol/B4: 5.64597  Sterimol/L: 20.25 
 
 Surface and Volume Properties
  Accessible surface: 671.898  Positive charged surface: 455.322  Negative charged surface: 216.576  Volume: 371
  Hydrophobic surface: 606.604  Hydrophilic surface: 65.294
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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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MMs01311173
ENAMINE-ZINC03217575