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PUBCHEM-ZINC00039631

 MMsINC code: MMs02628625
Type: Neutral
Formula: C7H12N2S
SMILES:   s1c(cnc1N)C(C)(C)C
InChI:   InChI=1/C7H12N2S/c1-7(2,3)5-4-9-6(8)10-5/h4H,1-3H3,(H2,8,9)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=16.5525 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 156.253 g/mol  logS: -1.49583  SlogP: 2.0228  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.16811  Sterimol/B1: 2.37534  Sterimol/B2: 3.14486  Sterimol/B3: 4.11584
  Sterimol/B4: 4.87389  Sterimol/L: 10.4309 
 
 Surface and Volume Properties
  Accessible surface: 340.74  Positive charged surface: 228.043  Negative charged surface: 112.697  Volume: 156.75
  Hydrophobic surface: 190.545  Hydrophilic surface: 150.195
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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: no related molecules available.