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NCID-ZINC05922509

 MMsINC code: MMs02511222
Type: Neutral
Formula: C12H16N2O5S
SMILES:   S(CC1OC(N2C=C(C)C(=O)NC2=O)CC1O)C(=O)C
InChI:   InChI=1/C12H16N2O5S/c1-6-4-14(12(18)13-11(6)17)10-3-8(16)9(19-10)5-20-7(2)15/h4,8-10,16H,3,5H2,1-2H3,(H,13,17,18)/t8-,9+,10-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=18.2942 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 300.335 g/mol  logS: -1.882  SlogP: 0.1976  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0995554  Sterimol/B1: 2.35111  Sterimol/B2: 3.15858  Sterimol/B3: 5.14935
  Sterimol/B4: 6.77563  Sterimol/L: 15.8483 
 
 Surface and Volume Properties
  Accessible surface: 511.671  Positive charged surface: 313.904  Negative charged surface: 197.767  Volume: 257.625
  Hydrophobic surface: 291  Hydrophilic surface: 220.671
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: no related molecules available.