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PUBCHEM-ZINC05736928

 MMsINC code: MMs03366478
Type: Neutral
Formula: C12H18N4OS
SMILES:   S(CC(=O)N1CCN(CC1)C)c1ncnc(c1)C
InChI:   InChI=1/C12H18N4OS/c1-10-7-11(14-9-13-10)18-8-12(17)16-5-3-15(2)4-6-16/h7,9H,3-6,8H2,1-2H3

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Potential Energy
Epot(MMFF94)=46.2512 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 266.369 g/mol  logS: -2.0471  SlogP: 0.65112  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0309775  Sterimol/B1: 2.75771  Sterimol/B2: 3.79557  Sterimol/B3: 4.25188
  Sterimol/B4: 4.36724  Sterimol/L: 16.8427 
 
 Surface and Volume Properties
  Accessible surface: 509.207  Positive charged surface: 397.033  Negative charged surface: 112.174  Volume: 255.75
  Hydrophobic surface: 384.113  Hydrophilic surface: 125.094
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs03366479
PUBCHEM-ZINC05736928