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IFLAB-ZINC04248488

 MMsINC code: MMs02029133
Type: Neutral
Formula: C19H21N3O2S
SMILES:   S(=O)(=O)(NCCc1nc2n(c1)C=CC=C2)c1cc2CCCCc2cc1
InChI:   InChI=1/C19H21N3O2S/c23-25(24,18-9-8-15-5-1-2-6-16(15)13-18)20-11-10-17-14-22-12-4-3-7-19(22)21-17/h3-4,7-9,12-14,20H,1-2,5-6,10-11H2

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Potential Energy
Epot(MMFF94)=35.2805 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 355.462 g/mol  logS: -4.31223  SlogP: 2.78031  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.061418  Sterimol/B1: 2.53651  Sterimol/B2: 2.94153  Sterimol/B3: 4.4785
  Sterimol/B4: 9.13802  Sterimol/L: 16.1698 
 
 Surface and Volume Properties
  Accessible surface: 619.961  Positive charged surface: 376.953  Negative charged surface: 243.008  Volume: 333.125
  Hydrophobic surface: 507.767  Hydrophilic surface: 112.194
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.