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IFLAB-ZINC05267758

 MMsINC code: MMs02088658
Type: Neutral
Formula: C20H25N3O4S
SMILES:   S(CC(=O)NCC1OCCC1)C1=NC(=O)N(C2=C1CCCC2)Cc1occc1
InChI:   InChI=1/C20H25N3O4S/c24-18(21-11-14-5-3-9-26-14)13-28-19-16-7-1-2-8-17(16)23(20(25)22-19)12-15-6-4-10-27-15/h4,6,10,14H,1-3,5,7-9,11-13H2,(H,21,24)/t14-/m1/s1

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Potential Energy
Epot(MMFF94)=51.1206 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.503 g/mol  logS: -4.93357  SlogP: 3.7366  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0411629  Sterimol/B1: 2.38308  Sterimol/B2: 2.46818  Sterimol/B3: 5.09196
  Sterimol/B4: 9.33736  Sterimol/L: 19.6646 
 
 Surface and Volume Properties
  Accessible surface: 685.009  Positive charged surface: 466.499  Negative charged surface: 218.51  Volume: 375.375
  Hydrophobic surface: 539.482  Hydrophilic surface: 145.527
 
 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.