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NCID-ZINC05742223

 MMsINC code: MMs02493299
Type: Neutral
Formula: C9H15NO4S
SMILES:   S1C(C)(C)C(NC1C(OC)=O)C(OC)=O
InChI:   InChI=1/C9H15NO4S/c1-9(2)5(7(11)13-3)10-6(15-9)8(12)14-4/h5-6,10H,1-4H3/t5-,6+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.9149 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 233.288 g/mol  logS: -1.84969  SlogP: 0.1421  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0992075  Sterimol/B1: 2.31857  Sterimol/B2: 2.61924  Sterimol/B3: 4.03773
  Sterimol/B4: 7.25149  Sterimol/L: 13.0218 
 
 Surface and Volume Properties
  Accessible surface: 435.871  Positive charged surface: 315.339  Negative charged surface: 120.532  Volume: 208.875
  Hydrophobic surface: 283.566  Hydrophilic surface: 152.305
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: no related molecules available.