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CHEMSTAR-ZINC04579573

 MMsINC code: MMs01120108
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)=32.7278 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: 0.120548  Sterimol/B1: 2.10338  Sterimol/B2: 2.64541  Sterimol/B3: 4.78179
  Sterimol/B4: 11.2439  Sterimol/L: 15.722 
 
 Surface and Volume Properties
  Accessible surface: 620.907  Positive charged surface: 305.568  Negative charged surface: 315.339  Volume: 336.25
  Hydrophobic surface: 452.871  Hydrophilic surface: 168.036
 
 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:


MMs01120107
CHEMSTAR-ZINC04579573