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NCID-ZINC01651919

 MMsINC code: MMs02291204
Type: Ionized
Formula: C10H7ClNO2S-
SMILES:   Clc1cc(c2c(sc(C(=O)[O-])c2N)c1)C
InChI:   InChI=1/C10H8ClNO2S/c1-4-2-5(11)3-6-7(4)8(12)9(15-6)10(13)14/h2-3H,12H2,1H3,(H,13,14)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=28.4092 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 240.69 g/mol  logS: -4.19717  SlogP: 1.80882  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0126279  Sterimol/B1: 1.969  Sterimol/B2: 2.37985  Sterimol/B3: 2.38073
  Sterimol/B4: 6.8867  Sterimol/L: 12.3279 
 
 Surface and Volume Properties
  Accessible surface: 394.233  Positive charged surface: 148.425  Negative charged surface: 239.684  Volume: 197
  Hydrophobic surface: 277.094  Hydrophilic surface: 117.139
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 0  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:


MMs02291203
NCID-ZINC01651919