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NCID-ZINC02035392

 MMsINC code: MMs02378821
Type: Neutral
Formula: C8H14N2OS
SMILES:   S1C(CC(C)C)(C)C(=O)N=C1N
InChI:   InChI=1/C8H14N2OS/c1-5(2)4-8(3)6(11)10-7(9)12-8/h5H,4H2,1-3H3,(H2,9,10,11)/t8-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=31.375 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 186.279 g/mol  logS: -3.43449  SlogP: 1.3793  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.27238  Sterimol/B1: 2.60637  Sterimol/B2: 2.96913  Sterimol/B3: 4.63621
  Sterimol/B4: 5.7856  Sterimol/L: 9.96183 
 
 Surface and Volume Properties
  Accessible surface: 371.375  Positive charged surface: 230.85  Negative charged surface: 140.525  Volume: 177.5
  Hydrophobic surface: 163.902  Hydrophilic surface: 207.473
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.