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PUBCHEM-ZINC05284643

 MMsINC code: MMs03232572
Type: Neutral
Formula: C9H13NO3S2
SMILES:   S1CC(=O)N(C(CC(C)C)C(O)=O)C1=S
InChI:   InChI=1/C9H13NO3S2/c1-5(2)3-6(8(12)13)10-7(11)4-15-9(10)14/h5-6H,3-4H2,1-2H3,(H,12,13)/t6-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.2231 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 247.339 g/mol  logS: -4.04965  SlogP: 1.346  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.327782  Sterimol/B1: 2.29167  Sterimol/B2: 3.53616  Sterimol/B3: 6.15628
  Sterimol/B4: 6.34658  Sterimol/L: 10.3436 
 
 Surface and Volume Properties
  Accessible surface: 415.939  Positive charged surface: 214.635  Negative charged surface: 201.304  Volume: 212.5
  Hydrophobic surface: 166.376  Hydrophilic surface: 249.563
 
 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


MMs03232573
PUBCHEM-ZINC05284643