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ENAMINE-ZINC03550618

 MMsINC code: MMs01503315
Type: Neutral
Formula: C21H25N3O4S
SMILES:   S(=O)(=O)(N1CCN(CC1)C(=O)C(NC(=O)c1ccccc1)C)c1ccc(cc1)C
InChI:   InChI=1/C21H25N3O4S/c1-16-8-10-19(11-9-16)29(27,28)24-14-12-23(13-15-24)21(26)17(2)22-20(25)18-6-4-3-5-7-18/h3-11,17H,12-15H2,1-2H3,(H,22,25)/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.4474 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.514 g/mol  logS: -4.25546  SlogP: 1.64642  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0835228  Sterimol/B1: 2.16377  Sterimol/B2: 3.72054  Sterimol/B3: 4.0346
  Sterimol/B4: 8.2489  Sterimol/L: 19.3978 
 
 Surface and Volume Properties
  Accessible surface: 687.887  Positive charged surface: 401.177  Negative charged surface: 286.71  Volume: 385.625
  Hydrophobic surface: 554.631  Hydrophilic surface: 133.256
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules: no related molecules available.