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PUBCHEM-ZINC04680223

 MMsINC code: MMs03154711
Type: Neutral
Formula: C17H15ClN2O4S
SMILES:   Clc1ccc(NC(=S)NC(=O)c2cc(OCC)ccc2)cc1C(O)=O
InChI:   InChI=1/C17H15ClN2O4S/c1-2-24-12-5-3-4-10(8-12)15(21)20-17(25)19-11-6-7-14(18)13(9-11)16(22)23/h3-9H,2H2,1H3,(H,22,23)(H2,19,20,21,25)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=132.584 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.836 g/mol  logS: -5.89964  SlogP: 3.5637  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0179804  Sterimol/B1: 2.78083  Sterimol/B2: 3.43406  Sterimol/B3: 3.69402
  Sterimol/B4: 5.97112  Sterimol/L: 20.5569 
 
 Surface and Volume Properties
  Accessible surface: 619.364  Positive charged surface: 329.742  Negative charged surface: 289.621  Volume: 323
  Hydrophobic surface: 397.852  Hydrophilic surface: 221.512
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  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


MMs03154712
PUBCHEM-ZINC04680223