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PUBCHEM-ZINC05480952

 MMsINC code: MMs03281634
Type: Neutral
Formula: C16H23N3O3S
SMILES:   S(CCC(NC(=O)C)C(=O)NC(Cc1ccccc1)C(=O)N)C
InChI:   InChI=1/C16H23N3O3S/c1-11(20)18-13(8-9-23-2)16(22)19-14(15(17)21)10-12-6-4-3-5-7-12/h3-7,13-14H,8-10H2,1-2H3,(H2,17,21)(H,18,20)(H,19,22)/t13-,14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.6021 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 337.444 g/mol  logS: -3.24462  SlogP: 0.45697  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.24489  Sterimol/B1: 2.10676  Sterimol/B2: 5.57125  Sterimol/B3: 5.96611
  Sterimol/B4: 8.05837  Sterimol/L: 15.3639 
 
 Surface and Volume Properties
  Accessible surface: 613.381  Positive charged surface: 375.731  Negative charged surface: 237.649  Volume: 324.5
  Hydrophobic surface: 423.689  Hydrophilic surface: 189.692
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.