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PUBCHEM-ZINC02467746

 MMsINC code: MMs02888519
Type: Neutral
Formula: C20H20ClN3O4S
SMILES:   Clc1cc2N(CC(=O)NCC3OCCC3)C(=O)N(Cc3sccc3)C(=O)c2cc1
InChI:   InChI=1/C20H20ClN3O4S/c21-13-5-6-16-17(9-13)23(12-18(25)22-10-14-3-1-7-28-14)20(27)24(19(16)26)11-15-4-2-8-29-15/h2,4-6,8-9,14H,1,3,7,10-12H2,(H,22,25)/t14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.2927 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 433.916 g/mol  logS: -4.90237  SlogP: 3.5455  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0617278  Sterimol/B1: 2.26505  Sterimol/B2: 2.26682  Sterimol/B3: 5.08048
  Sterimol/B4: 10.2332  Sterimol/L: 18.6906 
 
 Surface and Volume Properties
  Accessible surface: 678.162  Positive charged surface: 390.143  Negative charged surface: 288.02  Volume: 379.5
  Hydrophobic surface: 570.494  Hydrophilic surface: 107.668
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.