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NCID-ZINC01580514

 MMsINC code: MMs02238104
Type: Neutral
Formula: C6H11NO3S
SMILES:   S(CCC(OC)=O)C(=O)NC
InChI:   InChI=1/C6H11NO3S/c1-7-6(9)11-4-3-5(8)10-2/h3-4H2,1-2H3,(H,7,9)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-11.2609 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 177.224 g/mol  logS: -1.10104  SlogP: 0.6221  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0215115  Sterimol/B1: 2.37513  Sterimol/B2: 2.37536  Sterimol/B3: 2.41585
  Sterimol/B4: 3.92934  Sterimol/L: 14.8001 
 
 Surface and Volume Properties
  Accessible surface: 387.495  Positive charged surface: 292.764  Negative charged surface: 94.7315  Volume: 160.875
  Hydrophobic surface: 250.938  Hydrophilic surface: 136.557
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.