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FDA-ZINC03830926

 MMsINC code: MMs01726838
Type: Neutral
Formula: C12H17N3O4S
SMILES:   S(CCNC=N)C=1CC2N(C(=O)C2C(O)C)C=1C(O)=O
InChI:   InChI=1/C12H17N3O4S/c1-6(16)9-7-4-8(20-3-2-14-5-13)10(12(18)19)15(7)11(9)17/h5-7,9,16H,2-4H2,1H3,(H2,13,14)(H,18,19)/t6-,7-,9+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=124.12 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 299.351 g/mol  logS: -1.61212  SlogP: -0.17603  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0927977  Sterimol/B1: 2.44124  Sterimol/B2: 2.53319  Sterimol/B3: 5.12772
  Sterimol/B4: 6.57562  Sterimol/L: 15.3265 
 
 Surface and Volume Properties
  Accessible surface: 508.272  Positive charged surface: 315.594  Negative charged surface: 154.75  Volume: 262.75
  Hydrophobic surface: 206.664  Hydrophilic surface: 301.608
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 5  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


MMs01726839
FDA-ZINC03830926