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ENAMINE-ZINC04218742

 MMsINC code: MMs01535749
Type: Neutral
Formula: C12H24N4OS
SMILES:   S=C(N)CN1CCN(CC1)CC(=O)NC(C)(C)C
InChI:   InChI=1/C12H24N4OS/c1-12(2,3)14-11(17)9-16-6-4-15(5-7-16)8-10(13)18/h4-9H2,1-3H3,(H2,13,18)(H,14,17)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=116.23 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 272.417 g/mol  logS: -2.02131  SlogP: -0.1952  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0547614  Sterimol/B1: 2.05906  Sterimol/B2: 3.11328  Sterimol/B3: 4.43575
  Sterimol/B4: 5.11914  Sterimol/L: 16.8289 
 
 Surface and Volume Properties
  Accessible surface: 523.582  Positive charged surface: 400.804  Negative charged surface: 122.778  Volume: 271.375
  Hydrophobic surface: 323.984  Hydrophilic surface: 199.598
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs01535750
ENAMINE-ZINC04218742