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CHEMDIV-ZINC04669008

 MMsINC code: MMs00940723
Type: Neutral
Formula: C17H13ClN2O4S
SMILES:   Clc1ccc(NC2SC(=O)N(Cc3cc(ccc3)C(O)=O)C2=O)cc1
InChI:   InChI=1/C17H13ClN2O4S/c18-12-4-6-13(7-5-12)19-14-15(21)20(17(24)25-14)9-10-2-1-3-11(8-10)16(22)23/h1-8,14,19H,9H2,(H,22,23)/t14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.9011 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 376.82 g/mol  logS: -5.18423  SlogP: 3.9382  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0730298  Sterimol/B1: 2.34905  Sterimol/B2: 4.95361  Sterimol/B3: 5.0425
  Sterimol/B4: 6.13031  Sterimol/L: 16.142 
 
 Surface and Volume Properties
  Accessible surface: 593.847  Positive charged surface: 263.223  Negative charged surface: 330.624  Volume: 315.125
  Hydrophobic surface: 365.915  Hydrophilic surface: 227.932
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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


MMs00940724
CHEMDIV-ZINC04669008