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CHEMDIV-ZINC03040381

 MMsINC code: MMs00906889
Type: Neutral
Formula: C20H19ClN2OS
SMILES:   Clc1cc(Sc2nc3c(cccc3)c(c2)C(=O)NC(CC)C)ccc1
InChI:   InChI=1/C20H19ClN2OS/c1-3-13(2)22-20(24)17-12-19(23-18-10-5-4-9-16(17)18)25-15-8-6-7-14(21)11-15/h4-13H,3H2,1-2H3,(H,22,24)/t13-/m0/s1

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Potential Energy
Epot(MMFF94)=62.4048 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 370.904 g/mol  logS: -6.86655  SlogP: 5.5677  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0746244  Sterimol/B1: 2.23051  Sterimol/B2: 2.46558  Sterimol/B3: 6.02795
  Sterimol/B4: 8.66765  Sterimol/L: 16.6201 
 
 Surface and Volume Properties
  Accessible surface: 632.654  Positive charged surface: 327.04  Negative charged surface: 300.499  Volume: 348.375
  Hydrophobic surface: 517.676  Hydrophilic surface: 114.978
 
 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.