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AURORAFEINCHEMIE-ZINC02116511

 MMsINC code: MMs00450628
Type: Neutral
Formula: C9H16N2O4S
SMILES:   S(CCC(NC=O)C(=O)NC(C(O)=O)C)C
InChI:   InChI=1/C9H16N2O4S/c1-6(9(14)15)11-8(13)7(10-5-12)3-4-16-2/h5-7H,3-4H2,1-2H3,(H,10,12)(H,11,13)(H,14,15)/t6-,7-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.9138 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 248.303 g/mol  logS: -1.34866  SlogP: -0.5566  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0647267  Sterimol/B1: 2.47749  Sterimol/B2: 4.20286  Sterimol/B3: 4.58813
  Sterimol/B4: 4.91366  Sterimol/L: 14.2299 
 
 Surface and Volume Properties
  Accessible surface: 473.626  Positive charged surface: 307.385  Negative charged surface: 166.241  Volume: 224.25
  Hydrophobic surface: 228.548  Hydrophilic surface: 245.078
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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


MMs00450629
AURORAFEINCHEMIE-ZINC02116511