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CHEMBRIDGE-ZINC03953420

 MMsINC code: MMs00757793
Type: Neutral
Formula: C16H20N4O2S
SMILES:   s1cc(nc1N\N=C/c1ccc(N(C)C)cc1)CC(OCC)=O
InChI:   InChI=1/C16H20N4O2S/c1-4-22-15(21)9-13-11-23-16(18-13)19-17-10-12-5-7-14(8-6-12)20(2)3/h5-8,10-11H,4,9H2,1-3H3,(H,18,19)/b17-10-

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Potential Energy
Epot(MMFF94)=116.201 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 332.428 g/mol  logS: -3.32902  SlogP: 2.76067  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0197196  Sterimol/B1: 2.46091  Sterimol/B2: 2.94873  Sterimol/B3: 3.14374
  Sterimol/B4: 9.53395  Sterimol/L: 16.4001 
 
 Surface and Volume Properties
  Accessible surface: 623.515  Positive charged surface: 437.836  Negative charged surface: 185.679  Volume: 315.25
  Hydrophobic surface: 503.496  Hydrophilic surface: 120.019
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.