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CHEMBRIDGE-ZINC00463889

 MMsINC code: MMs00624002
Type: Neutral
Formula: C15H18N2OS
SMILES:   S=C(N1CCOCC1)c1c2c([nH]c1)c(ccc2)CC
InChI:   InChI=1/C15H18N2OS/c1-2-11-4-3-5-12-13(10-16-14(11)12)15(19)17-6-8-18-9-7-17/h3-5,10,16H,2,6-9H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.7006 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 274.388 g/mol  logS: -4.15399  SlogP: 2.73797  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0964863  Sterimol/B1: 2.76507  Sterimol/B2: 4.46439  Sterimol/B3: 4.67693
  Sterimol/B4: 5.99554  Sterimol/L: 14.7725 
 
 Surface and Volume Properties
  Accessible surface: 500.464  Positive charged surface: 327.965  Negative charged surface: 169.935  Volume: 269.25
  Hydrophobic surface: 373.826  Hydrophilic surface: 126.638
 
 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.