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PUBCHEM-ZINC06883690

 MMsINC code: MMs03887893
Type: Neutral
Formula: C7H12N2S
SMILES:   s1ccnc1NCC(C)C
InChI:   InChI=1/C7H12N2S/c1-6(2)5-9-7-8-3-4-10-7/h3-4,6H,5H2,1-2H3,(H,8,9)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=8.06226 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 156.253 g/mol  logS: -1.38346  SlogP: 2.211  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0583744  Sterimol/B1: 2.245  Sterimol/B2: 2.52628  Sterimol/B3: 3.4358
  Sterimol/B4: 4.77223  Sterimol/L: 11.8965 
 
 Surface and Volume Properties
  Accessible surface: 360.748  Positive charged surface: 238.051  Negative charged surface: 122.698  Volume: 159
  Hydrophobic surface: 274.302  Hydrophilic surface: 86.446
 
 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.