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NCID-ZINC01563167

 MMsINC code: MMs02224974
Type: Tautomer
Formula: C16H11NS2
SMILES:   S1c2cc(S)c3c(c2Nc2c1cccc2)cccc3
InChI:   InChI=1/C16H11NS2/c18-13-9-15-16(11-6-2-1-5-10(11)13)17-12-7-3-4-8-14(12)19-15/h1-9,17-18H

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.7572 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 281.403 g/mol  logS: -6.50511  SlogP: 5.3367  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.012025  Sterimol/B1: 2.41537  Sterimol/B2: 2.89827  Sterimol/B3: 3.35898
  Sterimol/B4: 6.57743  Sterimol/L: 13.8014 
 
 Surface and Volume Properties
  Accessible surface: 472.807  Positive charged surface: 223.982  Negative charged surface: 237.753  Volume: 256.375
  Hydrophobic surface: 382.429  Hydrophilic surface: 90.378
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 0  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: 1  Oprea's lead like rule: 1
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Parent related molecule:


MMs02224973
NCID-ZINC01563167