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PUBCHEM-ZINC03616197

 MMsINC code: MMs03023126
Type: Neutral
Formula: C9H15NO3S2
SMILES:   S1C(C(OCC)=O)C(O)(N(CC)C1=S)C
InChI:   InChI=1/C9H15NO3S2/c1-4-10-8(14)15-6(9(10,3)12)7(11)13-5-2/h6,12H,4-5H2,1-3H3/t6-,9-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=30.263 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 249.355 g/mol  logS: -3.56892  SlogP: 0.9802  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.206165  Sterimol/B1: 2.17922  Sterimol/B2: 2.74507  Sterimol/B3: 5.93895
  Sterimol/B4: 5.98731  Sterimol/L: 11.4647 
 
 Surface and Volume Properties
  Accessible surface: 433.716  Positive charged surface: 235.366  Negative charged surface: 198.351  Volume: 222
  Hydrophobic surface: 204.403  Hydrophilic surface: 229.313
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: no related molecules available.