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MAYBRIDGE-ZINC01035968

 MMsINC code: MMs02151527
Type: Neutral
Formula: C16H14Cl2N2O6S
SMILES:   Clc1cc(Cl)c(S(=O)(=O)NC(Cc2ccc([N+](=O)[O-])cc2)C(O)=O)cc1C
InChI:   InChI=1/C16H14Cl2N2O6S/c1-9-6-15(13(18)8-12(9)17)27(25,26)19-14(16(21)22)7-10-2-4-11(5-3-10)20(23)24/h2-6,8,14,19H,7H2,1H3,(H,21,22)/t14-/m0/s1

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Potential Energy
Epot(MMFF94)=57.9986 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 433.268 g/mol  logS: -5.46735  SlogP: 3.18419  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.150256  Sterimol/B1: 2.40787  Sterimol/B2: 3.53212  Sterimol/B3: 5.5657
  Sterimol/B4: 6.50711  Sterimol/L: 16.8533 
 
 Surface and Volume Properties
  Accessible surface: 597.282  Positive charged surface: 233.004  Negative charged surface: 364.278  Volume: 336.375
  Hydrophobic surface: 395.109  Hydrophilic surface: 202.173
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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


MMs02151528
MAYBRIDGE-ZINC01035968