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PUBCHEM-ZINC06201003

 MMsINC code: MMs03608504
Type: Neutral
Formula: C20H19ClN2O2S
SMILES:   Clc1cc(-n2nc(CC(SC)C)c(C(O)=O)c2-c2ccccc2)ccc1
InChI:   InChI=1/C20H19ClN2O2S/c1-13(26-2)11-17-18(20(24)25)19(14-7-4-3-5-8-14)23(22-17)16-10-6-9-15(21)12-16/h3-10,12-13H,11H2,1-2H3,(H,24,25)/t13-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.4826 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.903 g/mol  logS: -6.1447  SlogP: 5.18487  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.135385  Sterimol/B1: 3.16581  Sterimol/B2: 4.88878  Sterimol/B3: 5.44878
  Sterimol/B4: 6.25331  Sterimol/L: 14.1802 
 
 Surface and Volume Properties
  Accessible surface: 624.51  Positive charged surface: 319.146  Negative charged surface: 305.365  Volume: 356.75
  Hydrophobic surface: 497.043  Hydrophilic surface: 127.467
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs03608505
PUBCHEM-ZINC06201003