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IFLAB-ZINC02457095

 MMsINC code: MMs01990225
Type: Neutral
Formula: C8H17N3O4S2
SMILES:   S(O)(=O)(=O)CC(O)CN1CCN(CC1)C(=S)N
InChI:   InChI=1/C8H17N3O4S2/c9-8(16)11-3-1-10(2-4-11)5-7(12)6-17(13,14)15/h7,12H,1-6H2,(H2,9,16)(H,13,14,15)/t7-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.0706 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 283.373 g/mol  logS: -0.74108  SlogP: -2.4694  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0637728  Sterimol/B1: 2.48144  Sterimol/B2: 2.81811  Sterimol/B3: 3.60797
  Sterimol/B4: 5.60569  Sterimol/L: 15.7165 
 
 Surface and Volume Properties
  Accessible surface: 472.277  Positive charged surface: 292.477  Negative charged surface: 179.8  Volume: 234
  Hydrophobic surface: 192.617  Hydrophilic surface: 279.66
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 6  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: no related molecules available.