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PUBCHEM-ZINC06563777

 MMsINC code: MMs03797810
Type: Ionized
Formula: C19H18ClN2O4S-
SMILES:   Clc1ccc(NC(=S)NC(=O)c2cc(OCC(C)C)ccc2)cc1C(=O)[O-]
InChI:   InChI=1/C19H19ClN2O4S/c1-11(2)10-26-14-5-3-4-12(8-14)17(23)22-19(27)21-13-6-7-16(20)15(9-13)18(24)25/h3-9,11H,10H2,1-2H3,(H,24,25)(H2,21,22,23,27)/p-1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.0325 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.882 g/mol  logS: -6.56363  SlogP: 2.8651  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0380604  Sterimol/B1: 2.49746  Sterimol/B2: 4.73968  Sterimol/B3: 5.64224
  Sterimol/B4: 6.13445  Sterimol/L: 21.1041 
 
 Surface and Volume Properties
  Accessible surface: 688.98  Positive charged surface: 332.29  Negative charged surface: 356.69  Volume: 362
  Hydrophobic surface: 445.483  Hydrophilic surface: 243.497
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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:


MMs03797809
PUBCHEM-ZINC06563777