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TIMTEC-ZINC00081023

MMsINC code: MMs03945634

Type: Neutral
Formula: C11H11N2OS+
SMILES:   S1CC[n+]2cc([nH]c12)-c1ccc(O)cc1
InChI:   InChI=1/C11H10N2OS/c14-9-3-1-8(2-4-9)10-7-13-5-6-15-11(13)12-10/h1-4,7,14H,5-6H2/p+1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=47.9059 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 219.288 g/mol  logS: -3.66393  SlogP: 2.0469  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0128863  Sterimol/B1: 2.28093  Sterimol/B2: 2.5077  Sterimol/B3: 2.73808
  Sterimol/B4: 4.98143  Sterimol/L: 14.0729 
 
 Surface and Volume Properties
  Accessible surface: 415.008  Positive charged surface: 275.426  Negative charged surface: 139.582  Volume: 201.875
  Hydrophobic surface: 249.12  Hydrophilic surface: 165.888
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 2
  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.