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ACROSORGANICS-ZINC00405841

 MMsINC code: MMs00007800
Type: Neutral
Formula: C10H11NS
SMILES:   s1c2cc(C)c(cc2nc1C)C
InChI:   InChI=1/C10H11NS/c1-6-4-9-10(5-7(6)2)12-8(3)11-9/h4-5H,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=37.1535 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 177.271 g/mol  logS: -3.01012  SlogP: 3.22156  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0239456  Sterimol/B1: 2.18435  Sterimol/B2: 2.41838  Sterimol/B3: 2.51194
  Sterimol/B4: 5.63294  Sterimol/L: 11.7414 
 
 Surface and Volume Properties
  Accessible surface: 382.283  Positive charged surface: 213.32  Negative charged surface: 168.963  Volume: 176.875
  Hydrophobic surface: 358.515  Hydrophilic surface: 23.768
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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.