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ALFAAESAR-ZINC04294769

 MMsINC code: MMs00024733
Type: Neutral
Formula: C10H12N2O5S
SMILES:   S1C2N(C(=O)C2N)C(C(O)=O)=C(C1)COC(=O)C
InChI:   InChI=1/C10H12N2O5S/c1-4(13)17-2-5-3-18-9-6(11)8(14)12(9)7(5)10(15)16/h6,9H,2-3,11H2,1H3,(H,15,16)/t6-,9+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.348 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 272.281 g/mol  logS: -1.5111  SlogP: -0.8694  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0346851  Sterimol/B1: 2.84718  Sterimol/B2: 2.94184  Sterimol/B3: 3.30605
  Sterimol/B4: 6.06867  Sterimol/L: 14.6407 
 
 Surface and Volume Properties
  Accessible surface: 456.408  Positive charged surface: 254.985  Negative charged surface: 168.372  Volume: 224.125
  Hydrophobic surface: 176.375  Hydrophilic surface: 280.033
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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


MMs00024734
ALFAAESAR-ZINC04294769