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MICROSOURCE-ZINC03978006

 MMsINC code: MMs02188623
Type: Neutral
Formula: C19H17Cl2N3O5S
SMILES:   Clc1cccc(Cl)c1-c1noc(C)c1C(=O)NC1C2SC(C)(C)C(N2C1=O)C(O)=O
InChI:   InChI=1/C19H17Cl2N3O5S/c1-7-10(12(23-29-7)11-8(20)5-4-6-9(11)21)15(25)22-13-16(26)24-14(18(27)28)19(2,3)30-17(13)24/h4-6,13-14,17H,1-3H3,(H,22,25)(H,27,28)/t13-,14+,17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=150.792 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 470.333 g/mol  logS: -6.24164  SlogP: 3.20212  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.186879  Sterimol/B1: 2.36978  Sterimol/B2: 4.33585  Sterimol/B3: 4.99452
  Sterimol/B4: 9.66847  Sterimol/L: 14.3718 
 
 Surface and Volume Properties
  Accessible surface: 645.192  Positive charged surface: 260.277  Negative charged surface: 352.347  Volume: 382.625
  Hydrophobic surface: 432.857  Hydrophilic surface: 212.335
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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


MMs02188624
MICROSOURCE-ZINC03978006