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MAYBRIDGE-ZINC00138051

 MMsINC code: MMs02138775
Type: Neutral
Formula: C9H11NS
SMILES:   S=C(N(C)C)c1ccccc1
InChI:   InChI=1/C9H11NS/c1-10(2)9(11)8-6-4-3-5-7-8/h3-7H,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.9013 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 165.26 g/mol  logS: -2.89692  SlogP: 1.9237  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0547696  Sterimol/B1: 2.74489  Sterimol/B2: 3.10423  Sterimol/B3: 4.17449
  Sterimol/B4: 4.35598  Sterimol/L: 11.0692 
 
 Surface and Volume Properties
  Accessible surface: 362.424  Positive charged surface: 223.681  Negative charged surface: 138.744  Volume: 170.75
  Hydrophobic surface: 301.465  Hydrophilic surface: 60.959
 
 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.