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ASINEX-ZINC01366065

 MMsINC code: MMs00248807
Type: Neutral
Formula: C21H27N3O3S2
SMILES:   s1cc(nc1NC(=O)CCC1CCCC1)-c1cc2CC(N(S(=O)(=O)C)c2cc1)C
InChI:   InChI=1/C21H27N3O3S2/c1-14-11-17-12-16(8-9-19(17)24(14)29(2,26)27)18-13-28-21(22-18)23-20(25)10-7-15-5-3-4-6-15/h8-9,12-15H,3-7,10-11H2,1-2H3,(H,22,23,25)/t14-/m0/s1

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Potential Energy
Epot(MMFF94)=80.5086 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 433.597 g/mol  logS: -6.56135  SlogP: 4.42957  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0175525  Sterimol/B1: 2.42224  Sterimol/B2: 2.52717  Sterimol/B3: 4.1619
  Sterimol/B4: 7.42788  Sterimol/L: 22.636 
 
 Surface and Volume Properties
  Accessible surface: 710.096  Positive charged surface: 452.468  Negative charged surface: 257.628  Volume: 397.25
  Hydrophobic surface: 575.573  Hydrophilic surface: 134.523
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.