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APOLLO-ZINC00163169

 MMsINC code: MMs00047029
Type: Neutral
Formula: C11H9NOS
SMILES:   S(C)c1nc2c(cc1C=O)cccc2
InChI:   InChI=1/C11H9NOS/c1-14-11-9(7-13)6-8-4-2-3-5-10(8)12-11/h2-7H,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.845 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 203.265 g/mol  logS: -3.31219  SlogP: 2.7692  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0106365  Sterimol/B1: 2.25143  Sterimol/B2: 2.37424  Sterimol/B3: 2.37615
  Sterimol/B4: 7.09756  Sterimol/L: 11.6874 
 
 Surface and Volume Properties
  Accessible surface: 390.487  Positive charged surface: 220.75  Negative charged surface: 164.892  Volume: 189.125
  Hydrophobic surface: 287.122  Hydrophilic surface: 103.365
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: no related molecules available.