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CHEMDIV-ZINC05036608

 MMsINC code: MMs00982276
Type: Neutral
Formula: C18H19ClN2OS
SMILES:   Clc1sc2cc(n(c2c1)CC)C(=O)Nc1c(cc(cc1C)C)C
InChI:   InChI=1/C18H19ClN2OS/c1-5-21-13-9-16(19)23-15(13)8-14(21)18(22)20-17-11(3)6-10(2)7-12(17)4/h6-9H,5H2,1-4H3,(H,20,22)

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Potential Energy
Epot(MMFF94)=86.5899 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 346.882 g/mol  logS: -5.48187  SlogP: 5.82006  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.074587  Sterimol/B1: 2.00461  Sterimol/B2: 3.25175  Sterimol/B3: 5.19386
  Sterimol/B4: 5.82256  Sterimol/L: 17.9108 
 
 Surface and Volume Properties
  Accessible surface: 575.612  Positive charged surface: 280.122  Negative charged surface: 295.489  Volume: 324.875
  Hydrophobic surface: 533.146  Hydrophilic surface: 42.466
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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.