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CHEMDIV-ZINC06826655

 MMsINC code: MMs01044989
Type: Neutral
Formula: C20H20ClN3OS
SMILES:   Clc1cc(ccc1NC(=O)N(CC)c1scc(n1)-c1ccc(cc1)C)C
InChI:   InChI=1/C20H20ClN3OS/c1-4-24(19(25)22-17-10-7-14(3)11-16(17)21)20-23-18(12-26-20)15-8-5-13(2)6-9-15/h5-12H,4H2,1-3H3,(H,22,25)

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Potential Energy
Epot(MMFF94)=79.5376 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 385.919 g/mol  logS: -7.02195  SlogP: 6.13874  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0246808  Sterimol/B1: 2.0215  Sterimol/B2: 2.43111  Sterimol/B3: 4.68553
  Sterimol/B4: 9.89413  Sterimol/L: 17.0351 
 
 Surface and Volume Properties
  Accessible surface: 651.523  Positive charged surface: 342.165  Negative charged surface: 309.358  Volume: 362
  Hydrophobic surface: 602.002  Hydrophilic surface: 49.521
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.