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IFLAB-ZINC05153607

 MMsINC code: MMs02075300
Type: Neutral
Formula: C17H21N3O4S
SMILES:   S(=O)(=O)(N1CCC(CC1)C(=O)N)c1cc2CCC(=O)N3CCc(c1)c23
InChI:   InChI=1/C17H21N3O4S/c18-17(22)11-3-6-19(7-4-11)25(23,24)14-9-12-1-2-15(21)20-8-5-13(10-14)16(12)20/h9-11H,1-8H2,(H2,18,22)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=36.4396 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 363.438 g/mol  logS: -2.23162  SlogP: 0.40784  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.228373  Sterimol/B1: 3.81852  Sterimol/B2: 3.97202  Sterimol/B3: 5.14382
  Sterimol/B4: 6.31201  Sterimol/L: 13.6604 
 
 Surface and Volume Properties
  Accessible surface: 555.224  Positive charged surface: 377.232  Negative charged surface: 177.992  Volume: 319.5
  Hydrophobic surface: 358.116  Hydrophilic surface: 197.108
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  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: no related molecules available.