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PUBCHEM-ZINC06487591

 MMsINC code: MMs03762438
Type: Neutral
Formula: C11H16N2O5S
SMILES:   S1C(CO)C(O)CC1N1C=C(C(O)C)C(=O)NC1=O
InChI:   InChI=1/C11H16N2O5S/c1-5(15)6-3-13(11(18)12-10(6)17)9-2-7(16)8(4-14)19-9/h3,5,7-9,14-16H,2,4H2,1H3,(H,12,17,18)/t5-,7-,8+,9+/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=24.2648 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 288.324 g/mol  logS: -1.25946  SlogP: -1.0123  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0957788  Sterimol/B1: 3.08883  Sterimol/B2: 3.18708  Sterimol/B3: 4.32609
  Sterimol/B4: 4.482  Sterimol/L: 14.3488 
 
 Surface and Volume Properties
  Accessible surface: 474.198  Positive charged surface: 327.685  Negative charged surface: 146.513  Volume: 245.875
  Hydrophobic surface: 207.167  Hydrophilic surface: 267.031
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.