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CHEMBRIDGE-ZINC00382566

 MMsINC code: MMs00611663
Type: Neutral
Formula: C12H16N2OS
SMILES:   S=C(N1CCN(CC1)C)c1ccc(O)cc1
InChI:   InChI=1/C12H16N2OS/c1-13-6-8-14(9-7-13)12(16)10-2-4-11(15)5-3-10/h2-5,15H,6-9H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.2305 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 236.339 g/mol  logS: -2.5817  SlogP: 1.3151  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.1104  Sterimol/B1: 2.52986  Sterimol/B2: 2.67495  Sterimol/B3: 4.03247
  Sterimol/B4: 6.87205  Sterimol/L: 13.5934 
 
 Surface and Volume Properties
  Accessible surface: 449.001  Positive charged surface: 312.216  Negative charged surface: 136.784  Volume: 228.75
  Hydrophobic surface: 335.183  Hydrophilic surface: 113.818
 
 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


MMs00611664
CHEMBRIDGE-ZINC00382566