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ASINEX-ZINC01870909

 MMsINC code: MMs00259306
Type: Neutral
Formula: C8H11NO3S2
SMILES:   S1CC(=O)N(C(C(C)C)C(O)=O)C1=S
InChI:   InChI=1/C8H11NO3S2/c1-4(2)6(7(11)12)9-5(10)3-14-8(9)13/h4,6H,3H2,1-2H3,(H,11,12)/t6-/m1/s1

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Potential Energy
Epot(MMFF94)=52.3279 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 233.312 g/mol  logS: -3.22098  SlogP: 0.9559  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.213751  Sterimol/B1: 2.18979  Sterimol/B2: 3.9058  Sterimol/B3: 4.66806
  Sterimol/B4: 6.40429  Sterimol/L: 10.2439 
 
 Surface and Volume Properties
  Accessible surface: 383.326  Positive charged surface: 193.715  Negative charged surface: 189.611  Volume: 194.125
  Hydrophobic surface: 143.668  Hydrophilic surface: 239.658
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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


MMs00259307
ASINEX-ZINC01870909