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FDA-ZINC03830496

 MMsINC code: MMs01726373
Type: Neutral
Formula: C13H13N3O6S
SMILES:   S1C2N(C(=O)C2NC(=O)CC#N)C(C(O)=O)=C(C1)COC(=O)C
InChI:   InChI=1/C13H13N3O6S/c1-6(17)22-4-7-5-23-12-9(15-8(18)2-3-14)11(19)16(12)10(7)13(20)21/h9,12H,2,4-5H2,1H3,(H,15,18)(H,20,21)/t9-,12-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.7515 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 339.328 g/mol  logS: -2.2516  SlogP: -0.798216  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0684845  Sterimol/B1: 2.37292  Sterimol/B2: 3.35016  Sterimol/B3: 4.27427
  Sterimol/B4: 7.23537  Sterimol/L: 17.6526 
 
 Surface and Volume Properties
  Accessible surface: 554.749  Positive charged surface: 299.097  Negative charged surface: 221.242  Volume: 279.875
  Hydrophobic surface: 225.056  Hydrophilic surface: 329.693
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs01726374
FDA-ZINC03830496