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CHEMBRIDGE-ZINC00130354

 MMsINC code: MMs00590187
Type: Tautomer
Formula: C16H18N2OS
SMILES:   s1c2c(CCC2)c(C(=O)Nc2ccc(cc2C)C)c1N
InChI:   InChI=1/C16H18N2OS/c1-9-6-7-12(10(2)8-9)18-16(19)14-11-4-3-5-13(11)20-15(14)17/h6-8H,3-5,17H2,1-2H3,(H,18,19)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.6333 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 286.399 g/mol  logS: -4.24874  SlogP: 3.68808  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0923737  Sterimol/B1: 2.95002  Sterimol/B2: 3.29625  Sterimol/B3: 4.45226
  Sterimol/B4: 6.21202  Sterimol/L: 15.2045 
 
 Surface and Volume Properties
  Accessible surface: 538.054  Positive charged surface: 338.253  Negative charged surface: 199.801  Volume: 277.5
  Hydrophobic surface: 457.494  Hydrophilic surface: 80.56
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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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Parent related molecule:


MMs00590185
CHEMBRIDGE-ZINC00130354