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PUBCHEM-ZINC03709136

 MMsINC code: MMs03053057
Type: Neutral
Formula: C9H16N2S
SMILES:   s1cc(nc1C(N)C)C(C)(C)C
InChI:   InChI=1/C9H16N2S/c1-6(10)8-11-7(5-12-8)9(2,3)4/h5-6H,10H2,1-4H3/t6-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=35.3512 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 184.307 g/mol  logS: -0.99716  SlogP: 2.5558  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.143824  Sterimol/B1: 2.54355  Sterimol/B2: 2.89573  Sterimol/B3: 4.54429
  Sterimol/B4: 4.76364  Sterimol/L: 11.6175 
 
 Surface and Volume Properties
  Accessible surface: 399.471  Positive charged surface: 259.463  Negative charged surface: 140.008  Volume: 193
  Hydrophobic surface: 270.073  Hydrophilic surface: 129.398
 
 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.