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IBS-ZINC02539628

 MMsINC code: MMs01869433
Type: Neutral
Formula: C8H12N2O3S
SMILES:   S1C2N(C(C(O)=O)C1(C)C)C(=O)C2N
InChI:   InChI=1/C8H12N2O3S/c1-8(2)4(7(12)13)10-5(11)3(9)6(10)14-8/h3-4,6H,9H2,1-2H3,(H,12,13)/t3-,4-,6+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=110.935 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 216.261 g/mol  logS: -1.16903  SlogP: -0.5394  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.2024  Sterimol/B1: 2.26058  Sterimol/B2: 2.98827  Sterimol/B3: 4.94678
  Sterimol/B4: 5.11917  Sterimol/L: 10.405 
 
 Surface and Volume Properties
  Accessible surface: 382.306  Positive charged surface: 193.871  Negative charged surface: 155.432  Volume: 184.25
  Hydrophobic surface: 120.618  Hydrophilic surface: 261.688
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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


MMs01869434
IBS-ZINC02539628