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CHEMBLOCK-ZINC04632360

 MMsINC code: MMs00567438
Type: Neutral
Formula: C19H25N3O3S
SMILES:   S(CC(=O)NC(C(OC)=O)c1ccccc1)c1[nH]c(CCCC)c(n1)C
InChI:   InChI=1/C19H25N3O3S/c1-4-5-11-15-13(2)20-19(21-15)26-12-16(23)22-17(18(24)25-3)14-9-7-6-8-10-14/h6-10,17H,4-5,11-12H2,1-3H3,(H,20,21)(H,22,23)/t17-/m1/s1

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Potential Energy
Epot(MMFF94)=63.8025 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 375.493 g/mol  logS: -5.81987  SlogP: 3.27879  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0401734  Sterimol/B1: 2.50603  Sterimol/B2: 4.6016  Sterimol/B3: 4.82499
  Sterimol/B4: 5.92238  Sterimol/L: 20.8649 
 
 Surface and Volume Properties
  Accessible surface: 706.914  Positive charged surface: 479.048  Negative charged surface: 227.866  Volume: 368.5
  Hydrophobic surface: 541.746  Hydrophilic surface: 165.168
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.