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PUBCHEM-ZINC00481382

 MMsINC code: MMs02690154
Type: Neutral
Formula: C13H22N4O2S
SMILES:   S(=O)(=O)(NC)c1cccnc1N1CCN(CC1)C(C)C
InChI:   InChI=1/C13H22N4O2S/c1-11(2)16-7-9-17(10-8-16)13-12(5-4-6-15-13)20(18,19)14-3/h4-6,11,14H,7-10H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=97.6473 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 298.411 g/mol  logS: -0.90454  SlogP: 0.5201  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.165499  Sterimol/B1: 2.36948  Sterimol/B2: 4.58967  Sterimol/B3: 4.90906
  Sterimol/B4: 5.03323  Sterimol/L: 13.7605 
 
 Surface and Volume Properties
  Accessible surface: 488.029  Positive charged surface: 355.353  Negative charged surface: 132.676  Volume: 278.75
  Hydrophobic surface: 352.472  Hydrophilic surface: 135.557
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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


MMs02690155
PUBCHEM-ZINC00481382