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NCID-ZINC01868658

 MMsINC code: MMs02375696
Type: Neutral
Formula: C8H13NO3S
SMILES:   S1C(C)C(N(C=O)C1(C)C)C(O)=O
InChI:   InChI=1/C8H13NO3S/c1-5-6(7(11)12)9(4-10)8(2,3)13-5/h4-6H,1-3H3,(H,11,12)/t5-,6-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=39.8427 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 203.262 g/mol  logS: -1.72755  SlogP: 0.7694  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.216991  Sterimol/B1: 2.50614  Sterimol/B2: 3.11261  Sterimol/B3: 3.59628
  Sterimol/B4: 5.78241  Sterimol/L: 9.37058 
 
 Surface and Volume Properties
  Accessible surface: 367.85  Positive charged surface: 221.047  Negative charged surface: 146.803  Volume: 182
  Hydrophobic surface: 169.486  Hydrophilic surface: 198.364
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs02375697
NCID-ZINC01868658