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ENAMINE-ZINC06657428

 MMsINC code: MMs01694595
Type: Tautomer
Formula: C19H21N5O3S
SMILES:   s1cc(nc1NC(=O)CCC=1NC(=O)c2c(N=1)cccc2)CN1CCOCC1
InChI:   InChI=1/C19H21N5O3S/c25-17(6-5-16-21-15-4-2-1-3-14(15)18(26)22-16)23-19-20-13(12-28-19)11-24-7-9-27-10-8-24/h1-4,12H,5-11H2,(H,20,23,25)(H,21,22,26)

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Potential Energy
Epot(MMFF94)=71.4758 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.475 g/mol  logS: -3.73894  SlogP: 2.434  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0256653  Sterimol/B1: 3.18422  Sterimol/B2: 3.32182  Sterimol/B3: 3.99814
  Sterimol/B4: 6.94707  Sterimol/L: 20.9702 
 
 Surface and Volume Properties
  Accessible surface: 674.531  Positive charged surface: 465.421  Negative charged surface: 209.11  Volume: 359.125
  Hydrophobic surface: 512.42  Hydrophilic surface: 162.111
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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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Parent related molecule:


MMs01694594
ENAMINE-ZINC06657428