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IFLAB-ZINC04518879

 MMsINC code: MMs02058115
Type: Neutral
Formula: C18H23N3O5S
SMILES:   S(=O)(=O)(C(CNC(=O)C(=O)NCCN(C)C)c1occc1)c1ccccc1
InChI:   InChI=1/C18H23N3O5S/c1-21(2)11-10-19-17(22)18(23)20-13-16(15-9-6-12-26-15)27(24,25)14-7-4-3-5-8-14/h3-9,12,16H,10-11,13H2,1-2H3,(H,19,22)(H,20,23)/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.6493 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.464 g/mol  logS: -3.28807  SlogP: 0.6841  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0307458  Sterimol/B1: 3.17208  Sterimol/B2: 3.69958  Sterimol/B3: 4.36599
  Sterimol/B4: 6.57235  Sterimol/L: 19.9435 
 
 Surface and Volume Properties
  Accessible surface: 665.51  Positive charged surface: 434.859  Negative charged surface: 230.651  Volume: 359.375
  Hydrophobic surface: 519.803  Hydrophilic surface: 145.707
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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


MMs02058116
IFLAB-ZINC04518879