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ENAMINE-ZINC03888653

 MMsINC code: MMs01529730
Type: Neutral
Formula: C9H11NS
SMILES:   S1CCCNc2c1cccc2
InChI:   InChI=1/C9H11NS/c1-2-5-9-8(4-1)10-6-3-7-11-9/h1-2,4-5,10H,3,6-7H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.7054 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 165.26 g/mol  logS: -2.55335  SlogP: 2.5943  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0891476  Sterimol/B1: 2.58957  Sterimol/B2: 3.23242  Sterimol/B3: 3.56556
  Sterimol/B4: 4.66498  Sterimol/L: 10.28 
 
 Surface and Volume Properties
  Accessible surface: 351.317  Positive charged surface: 234.721  Negative charged surface: 116.595  Volume: 165
  Hydrophobic surface: 279.705  Hydrophilic surface: 71.612
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.