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PUBCHEM-ZINC05131801

 MMsINC code: MMs03206695
Type: Neutral
Formula: C6H16N2O2S2
SMILES:   S(SCC(N)CO)CC(N)CO
InChI:   InChI=1/C6H16N2O2S2/c7-5(1-9)3-11-12-4-6(8)2-10/h5-6,9-10H,1-4,7-8H2/t5-,6+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=41.0515 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 212.338 g/mol  logS: -0.66386  SlogP: -0.993  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.065507  Sterimol/B1: 2.39383  Sterimol/B2: 2.70556  Sterimol/B3: 4.11007
  Sterimol/B4: 4.47443  Sterimol/L: 14.0452 
 
 Surface and Volume Properties
  Accessible surface: 415.575  Positive charged surface: 298.279  Negative charged surface: 117.296  Volume: 195.375
  Hydrophobic surface: 169.925  Hydrophilic surface: 245.65
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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


MMs03206696
PUBCHEM-ZINC05131801