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MAYBRIDGE-ZINC03120863

 MMsINC code: MMs02160614
Type: Neutral
Formula: C17H17N3O6S
SMILES:   S(=O)(=O)(\N=C\1/OC(C(N/1)CO)c1ccc([N+](=O)[O-])cc1)c1ccc(cc
1)C
InChI:   InChI=1/C17H17N3O6S/c1-11-2-8-14(9-3-11)27(24,25)19-17-18-15(10-21)16(26-17)12-4-6-13(7-5-12)20(22)23/h2-9,15-16,21H,10H2,1H3,(H,18,19)/t15-,16-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.716 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 391.404 g/mol  logS: -4.96  SlogP: 1.76542  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0455866  Sterimol/B1: 3.64783  Sterimol/B2: 3.7675  Sterimol/B3: 4.6269
  Sterimol/B4: 6.61107  Sterimol/L: 19.6829 
 
 Surface and Volume Properties
  Accessible surface: 636.019  Positive charged surface: 319.279  Negative charged surface: 316.74  Volume: 327.875
  Hydrophobic surface: 405.254  Hydrophilic surface: 230.765
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.