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CHEMDIV-ZINC06947892

 MMsINC code: MMs01067803
Type: Neutral
Formula: C19H26N4O4S
SMILES:   s1c2N=CN(CC(=O)N3CCCCC3C)C(=O)c2c(C)c1C(=O)NCCOC
InChI:   InChI=1/C19H26N4O4S/c1-12-6-4-5-8-23(12)14(24)10-22-11-21-18-15(19(22)26)13(2)16(28-18)17(25)20-7-9-27-3/h11-12H,4-10H2,1-3H3,(H,20,25)/t12-/m1/s1

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Potential Energy
Epot(MMFF94)=77.3018 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.507 g/mol  logS: -3.69685  SlogP: 1.94932  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0476603  Sterimol/B1: 1.969  Sterimol/B2: 3.36754  Sterimol/B3: 5.1596
  Sterimol/B4: 6.57655  Sterimol/L: 21.5673 
 
 Surface and Volume Properties
  Accessible surface: 679.012  Positive charged surface: 500.657  Negative charged surface: 178.355  Volume: 375.25
  Hydrophobic surface: 543.583  Hydrophilic surface: 135.429
 
 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.