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ASINEX-ZINC00896561

 MMsINC code: MMs00211364
Type: Neutral
Formula: C16H21N3O2S2
SMILES:   s1c2cc(NC(=O)CC)ccc2nc1SCC(=O)NC(C)(C)C
InChI:   InChI=1/C16H21N3O2S2/c1-5-13(20)17-10-6-7-11-12(8-10)23-15(18-11)22-9-14(21)19-16(2,3)4/h6-8H,5,9H2,1-4H3,(H,17,20)(H,19,21)

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Potential Energy
Epot(MMFF94)=61.4262 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 351.495 g/mol  logS: -5.25855  SlogP: 3.6516  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0194664  Sterimol/B1: 3.11637  Sterimol/B2: 3.16966  Sterimol/B3: 4.06345
  Sterimol/B4: 5.4523  Sterimol/L: 21.0628 
 
 Surface and Volume Properties
  Accessible surface: 632.365  Positive charged surface: 393.556  Negative charged surface: 238.81  Volume: 328.375
  Hydrophobic surface: 427.86  Hydrophilic surface: 204.505
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.