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CHEMBLOCK-ZINC02204453

 MMsINC code: MMs00530515
Type: Neutral
Formula: C7H12N2OS
SMILES:   s1cc(nc1CN(C)C)CO
InChI:   InChI=1/C7H12N2OS/c1-9(2)3-7-8-6(4-10)5-11-7/h5,10H,3-4H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=41.2646 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 172.252 g/mol  logS: 0.11828  SlogP: 1.2298  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0775361  Sterimol/B1: 2.44355  Sterimol/B2: 2.6644  Sterimol/B3: 3.8429
  Sterimol/B4: 4.66399  Sterimol/L: 12.1646 
 
 Surface and Volume Properties
  Accessible surface: 369.99  Positive charged surface: 284.681  Negative charged surface: 85.3093  Volume: 165.5
  Hydrophobic surface: 290.273  Hydrophilic surface: 79.717
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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


MMs00530516
CHEMBLOCK-ZINC02204453