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COMGENEX-ZINC06837054

 MMsINC code: MMs01215474
Type: Neutral
Formula: C16H21N3O2S2
SMILES:   s1c(nnc1SCc1cc(OC)ccc1)NC(=O)CCCCC
InChI:   InChI=1/C16H21N3O2S2/c1-3-4-5-9-14(20)17-15-18-19-16(23-15)22-11-12-7-6-8-13(10-12)21-2/h6-8,10H,3-5,9,11H2,1-2H3,(H,17,18,20)

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Potential Energy
Epot(MMFF94)=49.0977 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 351.495 g/mol  logS: -6.72139  SlogP: 4.6242  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0250479  Sterimol/B1: 2.74185  Sterimol/B2: 3.16646  Sterimol/B3: 4.4065
  Sterimol/B4: 5.07154  Sterimol/L: 22.8968 
 
 Surface and Volume Properties
  Accessible surface: 647.042  Positive charged surface: 414.62  Negative charged surface: 232.422  Volume: 333.125
  Hydrophobic surface: 481.402  Hydrophilic surface: 165.64
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.