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IFLAB-ZINC04569348

 MMsINC code: MMs02059721
Type: Neutral
Formula: C18H27N3O4S
SMILES:   S(=O)(=O)(N1CCCC1CNC(=O)C(=O)NCC(C)C)c1ccc(cc1)C
InChI:   InChI=1/C18H27N3O4S/c1-13(2)11-19-17(22)18(23)20-12-15-5-4-10-21(15)26(24,25)16-8-6-14(3)7-9-16/h6-9,13,15H,4-5,10-12H2,1-3H3,(H,19,22)(H,20,23)/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.7167 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.497 g/mol  logS: -3.40063  SlogP: 1.03652  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.050951  Sterimol/B1: 2.21139  Sterimol/B2: 2.433  Sterimol/B3: 5.4267
  Sterimol/B4: 10.7765  Sterimol/L: 16.8933 
 
 Surface and Volume Properties
  Accessible surface: 662.812  Positive charged surface: 430.651  Negative charged surface: 232.162  Volume: 363.625
  Hydrophobic surface: 479.438  Hydrophilic surface: 183.374
 
 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.