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MAYBRIDGE-ZINC00162573

 MMsINC code: MMs02144456
Type: Neutral
Formula: C10H14N2O3S2
SMILES:   s1cc(nc1NC(=O)CSC(C)C)CC(O)=O
InChI:   InChI=1/C10H14N2O3S2/c1-6(2)16-5-8(13)12-10-11-7(4-17-10)3-9(14)15/h4,6H,3,5H2,1-2H3,(H,14,15)(H,11,12,13)

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Potential Energy
Epot(MMFF94)=42.8726 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 274.365 g/mol  logS: -2.88843  SlogP: 1.85027  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0323527  Sterimol/B1: 2.47494  Sterimol/B2: 3.66391  Sterimol/B3: 3.96544
  Sterimol/B4: 4.13834  Sterimol/L: 16.9896 
 
 Surface and Volume Properties
  Accessible surface: 498.117  Positive charged surface: 304.028  Negative charged surface: 194.088  Volume: 238.75
  Hydrophobic surface: 268.744  Hydrophilic surface: 229.373
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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


MMs02144457
MAYBRIDGE-ZINC00162573