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ENAMINE-ZINC05560532

 MMsINC code: MMs01623527
Type: Neutral
Formula: C15H25N5O2S2
SMILES:   S(=O)(=O)(N(C)C)c1cc(NC(=S)NN2CCN(CC2)C)c(cc1)C
InChI:   InChI=1/C15H25N5O2S2/c1-12-5-6-13(24(21,22)18(2)3)11-14(12)16-15(23)17-20-9-7-19(4)8-10-20/h5-6,11H,7-10H2,1-4H3,(H2,16,17,23)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.6718 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 371.53 g/mol  logS: -2.35689  SlogP: 0.69412  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0650708  Sterimol/B1: 2.29404  Sterimol/B2: 3.18548  Sterimol/B3: 4.48977
  Sterimol/B4: 7.77032  Sterimol/L: 17.7453 
 
 Surface and Volume Properties
  Accessible surface: 606.967  Positive charged surface: 448.931  Negative charged surface: 158.036  Volume: 343
  Hydrophobic surface: 484.877  Hydrophilic surface: 122.09
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs01623528
ENAMINE-ZINC05560532