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ENAMINE-ZINC03336579

 MMsINC code: MMs01380221
Type: Tautomer
Formula: C15H19N3O3S
SMILES:   s1c2c(N=C(NC2=O)CN2CC(CCC2)C(OCC)=O)cc1
InChI:   InChI=1/C15H19N3O3S/c1-2-21-15(20)10-4-3-6-18(8-10)9-12-16-11-5-7-22-13(11)14(19)17-12/h5,7,10H,2-4,6,8-9H2,1H3,(H,16,17,19)/t10-/m0/s1

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Potential Energy
Epot(MMFF94)=45.5288 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 321.401 g/mol  logS: -2.94025  SlogP: 1.7966  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0456913  Sterimol/B1: 2.41686  Sterimol/B2: 4.01764  Sterimol/B3: 4.24033
  Sterimol/B4: 5.04214  Sterimol/L: 18.1358 
 
 Surface and Volume Properties
  Accessible surface: 558.419  Positive charged surface: 362.335  Negative charged surface: 196.084  Volume: 293.625
  Hydrophobic surface: 420.378  Hydrophilic surface: 138.041
 
 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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MMs01380220
ENAMINE-ZINC03336579