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CHEMBLOCK-ZINC02503589

 MMsINC code: MMs00532467
Type: Neutral
Formula: C18H21N3O2S
SMILES:   s1ccnc1NC(=O)C1CC(=O)N(C1)c1ccc(cc1)CCCC
InChI:   InChI=1/C18H21N3O2S/c1-2-3-4-13-5-7-15(8-6-13)21-12-14(11-16(21)22)17(23)20-18-19-9-10-24-18/h5-10,14H,2-4,11-12H2,1H3,(H,19,20,23)/t14-/m1/s1

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Potential Energy
Epot(MMFF94)=53.1087 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 343.451 g/mol  logS: -4.7556  SlogP: 3.47727  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0574018  Sterimol/B1: 3.70739  Sterimol/B2: 3.79771  Sterimol/B3: 3.90579
  Sterimol/B4: 7.42306  Sterimol/L: 18.3154 
 
 Surface and Volume Properties
  Accessible surface: 610.198  Positive charged surface: 393.904  Negative charged surface: 216.294  Volume: 327.75
  Hydrophobic surface: 490.724  Hydrophilic surface: 119.474
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.