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PUBCHEM-ZINC06403822

 MMsINC code: MMs03708434
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-/m0/s1

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Potential Energy
Epot(MMFF94)=87.8611 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: 0.0308725  Sterimol/B1: 2.25565  Sterimol/B2: 3.19813  Sterimol/B3: 3.23871
  Sterimol/B4: 6.62996  Sterimol/L: 17.9878 
 
 Surface and Volume Properties
  Accessible surface: 551.371  Positive charged surface: 387.371  Negative charged surface: 164.001  Volume: 280.75
  Hydrophobic surface: 394.105  Hydrophilic surface: 157.266
 
 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


MMs03708435
PUBCHEM-ZINC06403822