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ENAMINE-ZINC03495670

MMsINC code: MMs01473764

Type: Neutral
Formula: C16H21N3O4S
SMILES:   S(=O)(=O)(N1CCN(CC1)C(=O)C1NC(=O)CC1)c1ccc(cc1)C
InChI:   InChI=1/C16H21N3O4S/c1-12-2-4-13(5-3-12)24(22,23)19-10-8-18(9-11-19)16(21)14-6-7-15(20)17-14/h2-5,14H,6-11H2,1H3,(H,17,20)/t14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=71.8797 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 351.427 g/mol  logS: -2.39288  SlogP: 0.10652  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.097085  Sterimol/B1: 2.85485  Sterimol/B2: 3.00135  Sterimol/B3: 4.61205
  Sterimol/B4: 6.86169  Sterimol/L: 17.2825 
 
 Surface and Volume Properties
  Accessible surface: 572.14  Positive charged surface: 356.924  Negative charged surface: 215.216  Volume: 313.375
  Hydrophobic surface: 410.733  Hydrophilic surface: 161.407
 
 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.