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CHEMSTAR-ZINC04579573

 MMsINC code: MMs01120107
Type: Neutral
Formula: C16H21ClNO4S2+
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/p+1/b13-11+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=104.702 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 390.932 g/mol  logS: -3.83017  SlogP: 3.6082  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0893304  Sterimol/B1: 2.37679  Sterimol/B2: 2.55185  Sterimol/B3: 4.37735
  Sterimol/B4: 11.3532  Sterimol/L: 15.6495 
 
 Surface and Volume Properties
  Accessible surface: 621.337  Positive charged surface: 329.38  Negative charged surface: 291.957  Volume: 335
  Hydrophobic surface: 435.22  Hydrophilic surface: 186.117
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  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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Ions/Tautomers related molecules


MMs01120108
CHEMSTAR-ZINC04579573