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CHEMBRIDGE-ZINC03905006

 MMsINC code: MMs00757453
Type: Neutral
Formula: C18H19N3OS
SMILES:   S(Cc1cc(Oc2ccccc2)ccc1)c1[nH]nc(n1)CCC
InChI:   InChI=1/C18H19N3OS/c1-2-7-17-19-18(21-20-17)23-13-14-8-6-11-16(12-14)22-15-9-4-3-5-10-15/h3-6,8-12H,2,7,13H2,1H3,(H,19,20,21)

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Potential Energy
Epot(MMFF94)=62.9171 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 325.436 g/mol  logS: -5.86641  SlogP: 5.10817  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.039788  Sterimol/B1: 2.28727  Sterimol/B2: 2.99366  Sterimol/B3: 4.66564
  Sterimol/B4: 6.65849  Sterimol/L: 20.3376 
 
 Surface and Volume Properties
  Accessible surface: 626.945  Positive charged surface: 389.929  Negative charged surface: 237.017  Volume: 319
  Hydrophobic surface: 483.36  Hydrophilic surface: 143.585
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.