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IFLAB-ZINC04569212

 MMsINC code: MMs02059657
Type: Neutral
Formula: C19H27N3O4S
SMILES:   S(=O)(=O)(N1CCCC1CNC(=O)C(=O)NC1CCCC1)c1ccc(cc1)C
InChI:   InChI=1/C19H27N3O4S/c1-14-8-10-17(11-9-14)27(25,26)22-12-4-7-16(22)13-20-18(23)19(24)21-15-5-2-3-6-15/h8-11,15-16H,2-7,12-13H2,1H3,(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)=62.9648 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.508 g/mol  logS: -3.6258  SlogP: 1.32312  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0628444  Sterimol/B1: 3.08545  Sterimol/B2: 3.79795  Sterimol/B3: 3.86593
  Sterimol/B4: 6.7312  Sterimol/L: 19.9929 
 
 Surface and Volume Properties
  Accessible surface: 669.58  Positive charged surface: 437.325  Negative charged surface: 232.255  Volume: 370.75
  Hydrophobic surface: 544.774  Hydrophilic surface: 124.806
 
 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.