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ENAMINE-ZINC03327692

MMsINC code: MMs01374451

Type: Neutral
Formula: C23H26N3O3S+
SMILES:   s1c2CCCCc2c2c1nc(nc2Oc1ccc(cc1)C(=O)C)C[NH+]1CCOCC1
InChI:   InChI=1/C23H25N3O3S/c1-15(27)16-6-8-17(9-7-16)29-22-21-18-4-2-3-5-19(18)30-23(21)25-20(24-22)14-26-10-12-28-13-11-26/h6-9H,2-5,10-14H2,1H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=93.1968 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 424.545 g/mol  logS: -6.01808  SlogP: 3.24644  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0773762  Sterimol/B1: 2.28767  Sterimol/B2: 3.14648  Sterimol/B3: 4.57191
  Sterimol/B4: 9.22996  Sterimol/L: 16.5347 
 
 Surface and Volume Properties
  Accessible surface: 656.603  Positive charged surface: 468.956  Negative charged surface: 182.181  Volume: 401.75
  Hydrophobic surface: 556.984  Hydrophilic surface: 99.619
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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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Ions/Tautomers related molecules


MMs01374452
ENAMINE-ZINC03327692