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ENAMINE-ZINC03453327

MMsINC code: MMs01452136

Type: Neutral
Formula: C17H25N3O4S
SMILES:   S(=O)(=O)(N)c1ccc(cc1)C(NC(=O)CNC(=O)C1CCCCC1)C
InChI:   InChI=1/C17H25N3O4S/c1-12(13-7-9-15(10-8-13)25(18,23)24)20-16(21)11-19-17(22)14-5-3-2-4-6-14/h7-10,12,14H,2-6,11H2,1H3,(H,19,22)(H,20,21)(H2,18,23,24)/t12-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=23.3358 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 367.47 g/mol  logS: -4.11192  SlogP: 1.3032  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0471891  Sterimol/B1: 2.2582  Sterimol/B2: 2.27292  Sterimol/B3: 6.00115
  Sterimol/B4: 6.53141  Sterimol/L: 20.8175 
 
 Surface and Volume Properties
  Accessible surface: 653.659  Positive charged surface: 415.331  Negative charged surface: 238.327  Volume: 339.875
  Hydrophobic surface: 420.475  Hydrophilic surface: 233.184
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs01452137
ENAMINE-ZINC03453327