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ENAMINE-ZINC03887643

 MMsINC code: MMs01528811
Type: Ionized
Formula: C17H12Cl2N3O2S-
SMILES:   Clc1cc(Cl)ccc1-c1nnc(SCC(=O)[O-])n1Cc1ccccc1
InChI:   InChI=1/C17H13Cl2N3O2S/c18-12-6-7-13(14(19)8-12)16-20-21-17(25-10-15(23)24)22(16)9-11-4-2-1-3-5-11/h1-8H,9-10H2,(H,23,24)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.7024 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.274 g/mol  logS: -7.67896  SlogP: 3.4086  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.121881  Sterimol/B1: 2.38247  Sterimol/B2: 3.74404  Sterimol/B3: 4.53259
  Sterimol/B4: 8.09068  Sterimol/L: 16.6688 
 
 Surface and Volume Properties
  Accessible surface: 571.378  Positive charged surface: 226.695  Negative charged surface: 344.683  Volume: 330.125
  Hydrophobic surface: 405.586  Hydrophilic surface: 165.792
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 2  Basic groups: 0
  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:


MMs01528810
ENAMINE-ZINC03887643