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NCID-ZINC05049311

 MMsINC code: MMs02433132
Type: Neutral
Formula: C20H16NOS+
SMILES:   s1c2c([n+](C)c1\C=C/c1c3c(cccc3)c(O)cc1)cccc2
InChI:   InChI=1/C20H15NOS/c1-21-17-8-4-5-9-19(17)23-20(21)13-11-14-10-12-18(22)16-7-3-2-6-15(14)16/h2-13H,1H3/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=138.148 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 318.42 g/mol  logS: -5.53464  SlogP: 5.1142  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.112946  Sterimol/B1: 2.49614  Sterimol/B2: 4.00416  Sterimol/B3: 4.05081
  Sterimol/B4: 7.45137  Sterimol/L: 14.6928 
 
 Surface and Volume Properties
  Accessible surface: 538.296  Positive charged surface: 324.728  Negative charged surface: 207.031  Volume: 305.125
  Hydrophobic surface: 463.677  Hydrophilic surface: 74.619
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.