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PUBCHEM-ZINC03616190

 MMsINC code: MMs03023123
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-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=28.617 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: 0.137194  Sterimol/B1: 3.164  Sterimol/B2: 4.1775  Sterimol/B3: 4.59998
  Sterimol/B4: 4.97943  Sterimol/L: 12.9505 
 
 Surface and Volume Properties
  Accessible surface: 435.093  Positive charged surface: 236.517  Negative charged surface: 198.577  Volume: 222.75
  Hydrophobic surface: 211.884  Hydrophilic surface: 223.209
 
 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.