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ALFAAESAR-ZINC02548033

 MMsINC code: MMs00023517
Type: Neutral
Formula: C10H9NS
SMILES:   S=C=NC1CCc2c1cccc2
InChI:   InChI=1/C10H9NS/c12-7-11-10-6-5-8-3-1-2-4-9(8)10/h1-4,10H,5-6H2/t10-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=35.8755 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 175.255 g/mol  logS: -2.89815  SlogP: 2.87217  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0603619  Sterimol/B1: 2.73418  Sterimol/B2: 2.74824  Sterimol/B3: 4.32195
  Sterimol/B4: 4.74749  Sterimol/L: 11.9499 
 
 Surface and Volume Properties
  Accessible surface: 380.634  Positive charged surface: 189.548  Negative charged surface: 191.086  Volume: 174
  Hydrophobic surface: 269.636  Hydrophilic surface: 110.998
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.