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ASINEX-ZINC01363741

 MMsINC code: MMs00247709
Type: Neutral
Formula: C21H21ClN4O4S
SMILES:   Clc1ccc(cc1)-c1nc(on1)C1CCCN(S(=O)(=O)c2ccc(NC(=O)C)cc2)C1
InChI:   InChI=1/C21H21ClN4O4S/c1-14(27)23-18-8-10-19(11-9-18)31(28,29)26-12-2-3-16(13-26)21-24-20(25-30-21)15-4-6-17(22)7-5-15/h4-11,16H,2-3,12-13H2,1H3,(H,23,27)/t16-/m0/s1

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Potential Energy
Epot(MMFF94)=85.9252 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 460.942 g/mol  logS: -6.29734  SlogP: 3.9167  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0468253  Sterimol/B1: 2.40363  Sterimol/B2: 3.13435  Sterimol/B3: 4.76744
  Sterimol/B4: 9.38978  Sterimol/L: 22.0728 
 
 Surface and Volume Properties
  Accessible surface: 720.314  Positive charged surface: 377.751  Negative charged surface: 342.562  Volume: 398.375
  Hydrophobic surface: 568.846  Hydrophilic surface: 151.468
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.