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CHEMDIV-ZINC05025887

 MMsINC code: MMs00979684
Type: Neutral
Formula: C20H22ClN3OS
SMILES:   Clc1ccc(cc1)-c1nn(c2sc(cc12)C(=O)NC1CCCCCC1)C
InChI:   InChI=1/C20H22ClN3OS/c1-24-20-16(18(23-24)13-8-10-14(21)11-9-13)12-17(26-20)19(25)22-15-6-4-2-3-5-7-15/h8-12,15H,2-7H2,1H3,(H,22,25)

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Potential Energy
Epot(MMFF94)=87.0281 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 387.935 g/mol  logS: -7.39474  SlogP: 5.767  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0354558  Sterimol/B1: 1.99197  Sterimol/B2: 3.02738  Sterimol/B3: 4.06711
  Sterimol/B4: 10.6431  Sterimol/L: 18.2791 
 
 Surface and Volume Properties
  Accessible surface: 649.395  Positive charged surface: 374.264  Negative charged surface: 270.103  Volume: 361.125
  Hydrophobic surface: 593.174  Hydrophilic surface: 56.221
 
 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.