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PUBCHEM-ZINC04603210

 MMsINC code: MMs03140587
Type: Neutral
Formula: C15H10Cl2N2O3S
SMILES:   Clc1ccc(NC(=S)NC(=O)c2cc(Cl)ccc2)cc1C(O)=O
InChI:   InChI=1/C15H10Cl2N2O3S/c16-9-3-1-2-8(6-9)13(20)19-15(23)18-10-4-5-12(17)11(7-10)14(21)22/h1-7H,(H,21,22)(H2,18,19,20,23)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=120.535 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 369.228 g/mol  logS: -6.25634  SlogP: 3.8184  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0239018  Sterimol/B1: 2.98687  Sterimol/B2: 3.80012  Sterimol/B3: 3.92596
  Sterimol/B4: 5.60783  Sterimol/L: 17.6322 
 
 Surface and Volume Properties
  Accessible surface: 562.674  Positive charged surface: 235.282  Negative charged surface: 327.392  Volume: 293.75
  Hydrophobic surface: 372.455  Hydrophilic surface: 190.219
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  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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Ions/Tautomers related molecules


MMs03140588
PUBCHEM-ZINC04603210