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PUBCHEM-ZINC03787133

 MMsINC code: MMs03076177
Type: Neutral
Formula: C11H12N2O4S
SMILES:   S1C(CO)C(O)CC1N1C=C(C#C)C(=O)NC1=O
InChI:   InChI=1/C11H12N2O4S/c1-2-6-4-13(11(17)12-10(6)16)9-3-7(15)8(5-14)18-9/h1,4,7-9,14-15H,3,5H2,(H,12,16,17)/t7-,8+,9+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=29.6338 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 268.293 g/mol  logS: -2.05344  SlogP: -0.759892  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.110669  Sterimol/B1: 2.74944  Sterimol/B2: 3.10793  Sterimol/B3: 4.53494
  Sterimol/B4: 4.93242  Sterimol/L: 14.4998 
 
 Surface and Volume Properties
  Accessible surface: 459.847  Positive charged surface: 262.25  Negative charged surface: 197.596  Volume: 228.375
  Hydrophobic surface: 250.015  Hydrophilic surface: 209.832
 
 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: no related molecules available.