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CHEMDIV-ZINC06739150

 MMsINC code: MMs01007530
Type: Neutral
Formula: C17H23N3O4S2
SMILES:   S1C2C(N=C1Nc1ccc(cc1)CC(=O)NCCCOC)CS(=O)(=O)C2
InChI:   InChI=1/C17H23N3O4S2/c1-24-8-2-7-18-16(21)9-12-3-5-13(6-4-12)19-17-20-14-10-26(22,23)11-15(14)25-17/h3-6,14-15H,2,7-11H2,1H3,(H,18,21)(H,19,20)/t14-,15+/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.2296 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.52 g/mol  logS: -3.69044  SlogP: 1.06207  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0313392  Sterimol/B1: 2.86807  Sterimol/B2: 3.60764  Sterimol/B3: 4.76163
  Sterimol/B4: 5.08801  Sterimol/L: 23.378 
 
 Surface and Volume Properties
  Accessible surface: 677.037  Positive charged surface: 465.752  Negative charged surface: 211.285  Volume: 350.875
  Hydrophobic surface: 479.684  Hydrophilic surface: 197.353
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.