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PUBCHEM-ZINC03186883

 MMsINC code: MMs03006168
Type: Ionized
Formula: C13H16Cl2N2O4S
SMILES:   Clc1cc2n(CC)c([n+](c2cc1Cl)CC(O)CS(=O)(=O)[O-])C
InChI:   InChI=1/C13H16Cl2N2O4S/c1-3-16-8(2)17(6-9(18)7-22(19,20)21)13-5-11(15)10(14)4-12(13)16/h4-5,9,18H,3,6-7H2,1-2H3/t9-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=18.98 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 367.253 g/mol  logS: -3.24582  SlogP: 2.00282  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0964412  Sterimol/B1: 2.53103  Sterimol/B2: 3.06109  Sterimol/B3: 3.76395
  Sterimol/B4: 9.26266  Sterimol/L: 14.1114 
 
 Surface and Volume Properties
  Accessible surface: 542.096  Positive charged surface: 242.313  Negative charged surface: 299.783  Volume: 296.25
  Hydrophobic surface: 361.702  Hydrophilic surface: 180.394
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 3  Basic groups: 2
  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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Parent related molecule:


MMs03006167
PUBCHEM-ZINC03186883