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NCID-ZINC01620683

 MMsINC code: MMs02268775
Type: Neutral
Formula: C8H10N2O2S
SMILES:   s1cc(nc1N/C(/O)=C/C(=O)C)C
InChI:   InChI=1/C8H10N2O2S/c1-5-4-13-8(9-5)10-7(12)3-6(2)11/h3-4,12H,1-2H3,(H,9,10)/b7-3-

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Potential Energy
Epot(MMFF94)=18.857 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 198.246 g/mol  logS: -1.54067  SlogP: 1.85182  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0109411  Sterimol/B1: 2.28592  Sterimol/B2: 2.44781  Sterimol/B3: 2.51943
  Sterimol/B4: 4.42177  Sterimol/L: 14.0206 
 
 Surface and Volume Properties
  Accessible surface: 397.66  Positive charged surface: 231.807  Negative charged surface: 165.854  Volume: 175.625
  Hydrophobic surface: 295.859  Hydrophilic surface: 101.801
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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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Ions/Tautomers related molecules


MMs02268777
NCID-ZINC01620683


MMs02268776
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MMs02268779
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MMs02268778
NCID-ZINC01620683