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CHEMBRIDGE-ZINC04845066

 MMsINC code: MMs00801368
Type: Neutral
Formula: C10H16N2OS
SMILES:   s1cccc1CC(=O)NCCN(C)C
InChI:   InChI=1/C10H16N2OS/c1-12(2)6-5-11-10(13)8-9-4-3-7-14-9/h3-4,7H,5-6,8H2,1-2H3,(H,11,13)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=39.0244 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 212.317 g/mol  logS: -1.29704  SlogP: 0.96837  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0466884  Sterimol/B1: 2.03184  Sterimol/B2: 3.14416  Sterimol/B3: 3.48064
  Sterimol/B4: 4.96037  Sterimol/L: 15.2364 
 
 Surface and Volume Properties
  Accessible surface: 453.13  Positive charged surface: 325.073  Negative charged surface: 128.057  Volume: 215.25
  Hydrophobic surface: 405.738  Hydrophilic surface: 47.392
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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


MMs00801369
CHEMBRIDGE-ZINC04845066