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PUBCHEM-ZINC02074701

 MMsINC code: MMs02869756
Type: Neutral
Formula: C10H16N2O3S
SMILES:   S(CCC(n1c[n+]([O-])c(C)c1C)C(O)=O)C
InChI:   InChI=1/C10H16N2O3S/c1-7-8(2)12(15)6-11(7)9(10(13)14)4-5-16-3/h6,9H,4-5H2,1-3H3,(H,13,14)/t9-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.5065 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 244.315 g/mol  logS: -2.03267  SlogP: 1.21264  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.12233  Sterimol/B1: 2.1354  Sterimol/B2: 3.09131  Sterimol/B3: 4.63283
  Sterimol/B4: 5.83503  Sterimol/L: 14.4503 
 
 Surface and Volume Properties
  Accessible surface: 465.73  Positive charged surface: 262.645  Negative charged surface: 203.086  Volume: 228
  Hydrophobic surface: 284.654  Hydrophilic surface: 181.076
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs02869757
PUBCHEM-ZINC02074701