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IFLAB-ZINC04569232

 MMsINC code: MMs02059666
Type: Neutral
Formula: C19H29N3O4S
SMILES:   S(=O)(=O)(N1CCCC1CNC(=O)C(=O)NCCC(C)C)c1ccc(cc1)C
InChI:   InChI=1/C19H29N3O4S/c1-14(2)10-11-20-18(23)19(24)21-13-16-5-4-12-22(16)27(25,26)17-8-6-15(3)7-9-17/h6-9,14,16H,4-5,10-13H2,1-3H3,(H,20,23)(H,21,24)/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.3196 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.524 g/mol  logS: -4.2293  SlogP: 1.42662  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0542999  Sterimol/B1: 2.64942  Sterimol/B2: 3.69675  Sterimol/B3: 4.31662
  Sterimol/B4: 6.83074  Sterimol/L: 21.733 
 
 Surface and Volume Properties
  Accessible surface: 694.046  Positive charged surface: 453.484  Negative charged surface: 240.562  Volume: 378.625
  Hydrophobic surface: 519.223  Hydrophilic surface: 174.823
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.