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ASINEX-ZINC00420968

 MMsINC code: MMs00133468
Type: Neutral
Formula: C10H13N3O4S
SMILES:   S(C(C(O)=O)C)c1nc(N)c(cn1)C(OCC)=O
InChI:   InChI=1/C10H13N3O4S/c1-3-17-9(16)6-4-12-10(13-7(6)11)18-5(2)8(14)15/h4-5H,3H2,1-2H3,(H,14,15)(H2,11,12,13)/t5-/m1/s1

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Potential Energy
Epot(MMFF94)=20.9359 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 271.297 g/mol  logS: -2.97501  SlogP: 0.8007  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0322125  Sterimol/B1: 2.06939  Sterimol/B2: 2.58031  Sterimol/B3: 3.56068
  Sterimol/B4: 7.57952  Sterimol/L: 15.6773 
 
 Surface and Volume Properties
  Accessible surface: 489.058  Positive charged surface: 324.112  Negative charged surface: 164.946  Volume: 234
  Hydrophobic surface: 200.897  Hydrophilic surface: 288.161
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs00133469
ASINEX-ZINC00420968