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PUBCHEM-ZINC04831653

 MMsINC code: MMs03177341
Type: Ionized
Formula: C16H20ClNO4S2
SMILES:   Clc1cc2[n+](CCCS(=O)(=O)[O-])c(sc2cc1)\C=C(\OCC)/CC
InChI:   InChI=1/C16H20ClNO4S2/c1-3-13(22-4-2)11-16-18(8-5-9-24(19,20)21)14-10-12(17)6-7-15(14)23-16/h6-7,10-11H,3-5,8-9H2,1-2H3/b13-11-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=32.1607 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 389.924 g/mol  logS: -3.90169  SlogP: 3.8313  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0862678  Sterimol/B1: 2.643  Sterimol/B2: 3.53077  Sterimol/B3: 4.30934
  Sterimol/B4: 9.87046  Sterimol/L: 13.9218 
 
 Surface and Volume Properties
  Accessible surface: 623.646  Positive charged surface: 302.186  Negative charged surface: 321.461  Volume: 337.25
  Hydrophobic surface: 444.019  Hydrophilic surface: 179.627
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 3  Basic groups: 1
  Chiral centers: 0
 
 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:


MMs03177340
PUBCHEM-ZINC04831653