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NCID-ZINC01761015

 MMsINC code: MMs02367290
Type: Neutral
Formula: C7H15NO2S2
SMILES:   S(CC(N)C(OCC)=O)CSC
InChI:   InChI=1/C7H15NO2S2/c1-3-10-7(9)6(8)4-12-5-11-2/h6H,3-5,8H2,1-2H3/t6-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=35.3217 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 209.334 g/mol  logS: -1.70654  SlogP: 0.9305  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0549788  Sterimol/B1: 2.79728  Sterimol/B2: 3.31697  Sterimol/B3: 3.39396
  Sterimol/B4: 5.35606  Sterimol/L: 14.4757 
 
 Surface and Volume Properties
  Accessible surface: 441.254  Positive charged surface: 292.33  Negative charged surface: 148.924  Volume: 199.125
  Hydrophobic surface: 258.291  Hydrophilic surface: 182.963
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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


MMs02367291
NCID-ZINC01761015