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ENAMINE-ZINC06497646

 MMsINC code: MMs01664034
Type: Neutral
Formula: C23H31N2O3S+
SMILES:   s1c(cc(NC(=O)C[NH2+]C2CCCCCCC2)c1C(OCC)=O)-c1ccccc1
InChI:   InChI=1/C23H30N2O3S/c1-2-28-23(27)22-19(15-20(29-22)17-11-7-6-8-12-17)25-21(26)16-24-18-13-9-4-3-5-10-14-18/h6-8,11-12,15,18,24H,2-5,9-10,13-14,16H2,1H3,(H,25,26)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.2961 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.578 g/mol  logS: -6.74189  SlogP: 4.2066  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.034943  Sterimol/B1: 2.57248  Sterimol/B2: 3.11562  Sterimol/B3: 4.12587
  Sterimol/B4: 12.1072  Sterimol/L: 19.1821 
 
 Surface and Volume Properties
  Accessible surface: 749.278  Positive charged surface: 512.467  Negative charged surface: 236.811  Volume: 414.125
  Hydrophobic surface: 636.729  Hydrophilic surface: 112.549
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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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Ions/Tautomers related molecules


MMs01664035
ENAMINE-ZINC06497646