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CHEMSTAR-ZINC01772155

 MMsINC code: MMs01079151
Type: Neutral
Formula: C18H14ClN5O6S
SMILES:   Clc1ccc([N+](=O)[O-])cc1C(=O)Nc1ccc(S(=O)(=O)Nc2ncnc(OC)c2)c
c1
InChI:   InChI=1/C18H14ClN5O6S/c1-30-17-9-16(20-10-21-17)23-31(28,29)13-5-2-11(3-6-13)22-18(25)14-8-12(24(26)27)4-7-15(14)19/h2-10H,1H3,(H,22,25)(H,20,21,23)

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Potential Energy
Epot(MMFF94)=67.8926 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 463.858 g/mol  logS: -6.11699  SlogP: 3.0999  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0437201  Sterimol/B1: 2.37371  Sterimol/B2: 2.46009  Sterimol/B3: 4.55258
  Sterimol/B4: 9.34391  Sterimol/L: 18.3183 
 
 Surface and Volume Properties
  Accessible surface: 676.4  Positive charged surface: 340.556  Negative charged surface: 335.843  Volume: 367.875
  Hydrophobic surface: 422.193  Hydrophilic surface: 254.207
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.