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ENAMINE-ZINC03480609

 MMsINC code: MMs01465837
Type: Neutral
Formula: C18H18N2OS
SMILES:   s1c2c(nc1CCCC(=O)NCc1ccccc1)cccc2
InChI:   InChI=1/C18H18N2OS/c21-17(19-13-14-7-2-1-3-8-14)11-6-12-18-20-15-9-4-5-10-16(15)22-18/h1-5,7-10H,6,11-13H2,(H,19,21)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=39.7428 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 310.421 g/mol  logS: -3.961  SlogP: 4.20177  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0305447  Sterimol/B1: 3.28668  Sterimol/B2: 3.70111  Sterimol/B3: 3.89314
  Sterimol/B4: 4.09313  Sterimol/L: 20.4443 
 
 Surface and Volume Properties
  Accessible surface: 602.636  Positive charged surface: 358.1  Negative charged surface: 244.536  Volume: 304
  Hydrophobic surface: 531.645  Hydrophilic surface: 70.991
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.