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ASINEX-ZINC01786691

 MMsINC code: MMs00257451
Type: Neutral
Formula: C9H13NO3S2
SMILES:   S1CC(=O)N(C(CCCC)C(O)=O)C1=S
InChI:   InChI=1/C9H13NO3S2/c1-2-3-4-6(8(12)13)10-7(11)5-15-9(10)14/h6H,2-5H2,1H3,(H,12,13)/t6-/m1/s1

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Potential Energy
Epot(MMFF94)=38.5764 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 247.339 g/mol  logS: -4.04965  SlogP: 1.4901  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.173919  Sterimol/B1: 3.64048  Sterimol/B2: 4.19834  Sterimol/B3: 4.91153
  Sterimol/B4: 5.99632  Sterimol/L: 11.017 
 
 Surface and Volume Properties
  Accessible surface: 428.183  Positive charged surface: 230.936  Negative charged surface: 197.247  Volume: 212.375
  Hydrophobic surface: 192.56  Hydrophilic surface: 235.623
 
 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


MMs00257452
ASINEX-ZINC01786691