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PUBCHEM-ZINC01207706

 MMsINC code: MMs02788025
Type: Neutral
Formula: C19H15ClN2O4S2
SMILES:   Clc1ccc(cc1[N+](=O)[O-])C1SCCN1S(=O)(=O)c1cc2c(cc1)cccc2
InChI:   InChI=1/C19H15ClN2O4S2/c20-17-8-6-15(12-18(17)22(23)24)19-21(9-10-27-19)28(25,26)16-7-5-13-3-1-2-4-14(13)11-16/h1-8,11-12,19H,9-10H2/t19-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.7648 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 434.924 g/mol  logS: -7.49019  SlogP: 4.9332  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.126277  Sterimol/B1: 3.06582  Sterimol/B2: 4.25176  Sterimol/B3: 4.81635
  Sterimol/B4: 8.27111  Sterimol/L: 14.0693 
 
 Surface and Volume Properties
  Accessible surface: 559.385  Positive charged surface: 237.123  Negative charged surface: 316.726  Volume: 352.125
  Hydrophobic surface: 391.845  Hydrophilic surface: 167.54
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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: no related molecules available.