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CHEMBRIDGE-ZINC02845312

 MMsINC code: MMs00725509
Type: Neutral
Formula: C20H20Cl2N2OS
SMILES:   Clc1c(cccc1Cl)C(=O)Nc1sc2CC(CCc2c1C#N)C(C)(C)C
InChI:   InChI=1/C20H20Cl2N2OS/c1-20(2,3)11-7-8-12-14(10-23)19(26-16(12)9-11)24-18(25)13-5-4-6-15(21)17(13)22/h4-6,11H,7-9H2,1-3H3,(H,24,25)/t11-/m0/s1

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Potential Energy
Epot(MMFF94)=110.766 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.365 g/mol  logS: -8.28908  SlogP: 6.32982  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0270439  Sterimol/B1: 2.89731  Sterimol/B2: 3.98225  Sterimol/B3: 5.43886
  Sterimol/B4: 5.66163  Sterimol/L: 18.713 
 
 Surface and Volume Properties
  Accessible surface: 626.16  Positive charged surface: 310.426  Negative charged surface: 315.734  Volume: 364.125
  Hydrophobic surface: 483.335  Hydrophilic surface: 142.825
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: no related molecules available.