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CHEMDIV-ZINC04959253

 MMsINC code: MMs00973742
Type: Neutral
Formula: C17H25N3O4S
SMILES:   s1cccc1C(N1CCOCC1)C(NC(=O)C(=O)N1CCOCC1)C
InChI:   InChI=1/C17H25N3O4S/c1-13(18-16(21)17(22)20-6-10-24-11-7-20)15(14-3-2-12-25-14)19-4-8-23-9-5-19/h2-3,12-13,15H,4-11H2,1H3,(H,18,21)/t13-,15-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=164.497 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 367.47 g/mol  logS: -2.21232  SlogP: 0.5804  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.129533  Sterimol/B1: 2.20454  Sterimol/B2: 2.69173  Sterimol/B3: 5.42414
  Sterimol/B4: 8.0932  Sterimol/L: 16.157 
 
 Surface and Volume Properties
  Accessible surface: 602.234  Positive charged surface: 440.574  Negative charged surface: 161.66  Volume: 339.125
  Hydrophobic surface: 503.838  Hydrophilic surface: 98.396
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs00973743
CHEMDIV-ZINC04959253