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NIH-ZINC00441482

 MMsINC code: MMs02521578
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-/m0/s1

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Potential Energy
Epot(MMFF94)=11.7188 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: 0.162723  Sterimol/B1: 2.49139  Sterimol/B2: 3.45888  Sterimol/B3: 5.15772
  Sterimol/B4: 7.21134  Sterimol/L: 13.3298 
 
 Surface and Volume Properties
  Accessible surface: 507.297  Positive charged surface: 320.498  Negative charged surface: 186.799  Volume: 281.125
  Hydrophobic surface: 395.851  Hydrophilic surface: 111.446
 
 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.