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CHEMDIV-ZINC04038928

 MMsINC code: MMs00924027
Type: Neutral
Formula: C18H22N2OS
SMILES:   S(CC(=O)NC(C)C)c1c2CCCCc2nc2c1cccc2
InChI:   InChI=1/C18H22N2OS/c1-12(2)19-17(21)11-22-18-13-7-3-5-9-15(13)20-16-10-6-4-8-14(16)18/h3,5,7,9,12H,4,6,8,10-11H2,1-2H3,(H,19,21)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.8179 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 314.453 g/mol  logS: -4.91062  SlogP: 3.73024  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0547327  Sterimol/B1: 3.35562  Sterimol/B2: 3.73496  Sterimol/B3: 5.7302
  Sterimol/B4: 6.51589  Sterimol/L: 15.1535 
 
 Surface and Volume Properties
  Accessible surface: 582.082  Positive charged surface: 385.461  Negative charged surface: 192.075  Volume: 312.75
  Hydrophobic surface: 457.987  Hydrophilic surface: 124.095
 
 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.