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ENAMINE-ZINC00719325

 MMsINC code: MMs01235383
Type: Neutral
Formula: C21H19N3OS
SMILES:   s1c2CCCCc2c2c1nc(nc2Oc1c2ncccc2ccc1)CC
InChI:   InChI=1/C21H19N3OS/c1-2-17-23-20(18-14-9-3-4-11-16(14)26-21(18)24-17)25-15-10-5-7-13-8-6-12-22-19(13)15/h5-8,10,12H,2-4,9,11H2,1H3

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Potential Energy
Epot(MMFF94)=79.6514 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 361.469 g/mol  logS: -6.51805  SlogP: 5.47291  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.16933  Sterimol/B1: 2.19322  Sterimol/B2: 4.43433  Sterimol/B3: 5.45509
  Sterimol/B4: 8.83422  Sterimol/L: 14.7668 
 
 Surface and Volume Properties
  Accessible surface: 604.787  Positive charged surface: 399.426  Negative charged surface: 196.632  Volume: 342.125
  Hydrophobic surface: 545.262  Hydrophilic surface: 59.525
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 0
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Ions/Tautomers related molecules: no related molecules available.