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NIH-ZINC00441481

 MMsINC code: MMs02521577
Type: Neutral
Formula: C15H19N3O2S
SMILES:   s1cccc1C1NC(=O)NC(C)=C1C(=O)N1CCCCC1
InChI:   InChI=1/C15H19N3O2S/c1-10-12(14(19)18-7-3-2-4-8-18)13(17-15(20)16-10)11-6-5-9-21-11/h5-6,9,13H,2-4,7-8H2,1H3,(H2,16,17,20)/t13-/m1/s1

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Potential Energy
Epot(MMFF94)=9.61204 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 305.402 g/mol  logS: -2.73679  SlogP: 2.484  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.230231  Sterimol/B1: 2.25276  Sterimol/B2: 2.39787  Sterimol/B3: 5.42667
  Sterimol/B4: 8.37466  Sterimol/L: 12.1793 
 
 Surface and Volume Properties
  Accessible surface: 504.898  Positive charged surface: 314.741  Negative charged surface: 190.157  Volume: 285.25
  Hydrophobic surface: 394.134  Hydrophilic surface: 110.764
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.