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ASINEX-ZINC04967037

 MMsINC code: MMs00415872
Type: Neutral
Formula: C21H21ClN4OS
SMILES:   Clc1ccccc1NC(=O)CN1CCN(CC1)c1scc(n1)-c1ccccc1
InChI:   InChI=1/C21H21ClN4OS/c22-17-8-4-5-9-18(17)23-20(27)14-25-10-12-26(13-11-25)21-24-19(15-28-21)16-6-2-1-3-7-16/h1-9,15H,10-14H2,(H,23,27)

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Potential Energy
Epot(MMFF94)=168.543 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.945 g/mol  logS: -5.95629  SlogP: 4.2242  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0425211  Sterimol/B1: 2.4107  Sterimol/B2: 3.72796  Sterimol/B3: 4.60935
  Sterimol/B4: 7.6167  Sterimol/L: 20.5287 
 
 Surface and Volume Properties
  Accessible surface: 685.73  Positive charged surface: 388.562  Negative charged surface: 297.169  Volume: 378
  Hydrophobic surface: 629.18  Hydrophilic surface: 56.55
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs00415873
ASINEX-ZINC04967037