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NCID-ZINC01655303

 MMsINC code: MMs02293895
Type: Neutral
Formula: C13H19N3O4S
SMILES:   s1cc(nc1NC(=O)C(N1CCOCC1)C)C(OCC)=O
InChI:   InChI=1/C13H19N3O4S/c1-3-20-12(18)10-8-21-13(14-10)15-11(17)9(2)16-4-6-19-7-5-16/h8-9H,3-7H2,1-2H3,(H,14,15,17)/t9-/m1/s1

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Potential Energy
Epot(MMFF94)=90.9351 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 313.378 g/mol  logS: -2.43678  SlogP: 0.979  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0287184  Sterimol/B1: 2.28423  Sterimol/B2: 3.17731  Sterimol/B3: 3.19607
  Sterimol/B4: 6.62381  Sterimol/L: 18.0099 
 
 Surface and Volume Properties
  Accessible surface: 553.192  Positive charged surface: 388.944  Negative charged surface: 164.248  Volume: 280.75
  Hydrophobic surface: 395.21  Hydrophilic surface: 157.982
 
 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


MMs02293896
NCID-ZINC01655303