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CHEMDIV-ZINC06798810

 MMsINC code: MMs01027173
Type: Neutral
Formula: C20H21ClN2OS
SMILES:   Clc1ccc(Sc2c3c([nH]c2C(=O)NC(CC)C)cc(cc3)C)cc1
InChI:   InChI=1/C20H21ClN2OS/c1-4-13(3)22-20(24)18-19(25-15-8-6-14(21)7-9-15)16-10-5-12(2)11-17(16)23-18/h5-11,13,23H,4H2,1-3H3,(H,22,24)/t13-/m0/s1

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Potential Energy
Epot(MMFF94)=50.8307 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 372.92 g/mol  logS: -6.88349  SlogP: 5.80922  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.162907  Sterimol/B1: 2.56568  Sterimol/B2: 4.79187  Sterimol/B3: 6.35007
  Sterimol/B4: 8.71425  Sterimol/L: 14.7002 
 
 Surface and Volume Properties
  Accessible surface: 647.606  Positive charged surface: 345.277  Negative charged surface: 299.521  Volume: 354.125
  Hydrophobic surface: 564.311  Hydrophilic surface: 83.295
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  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.