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ASINEX-ZINC04161398

 MMsINC code: MMs00312624
Type: Neutral
Formula: C16H18N6O2S2
SMILES:   s1cc(nc1NC(=O)CSc1nnc(n1CCOC)-c1ccncc1)C
InChI:   InChI=1/C16H18N6O2S2/c1-11-9-25-15(18-11)19-13(23)10-26-16-21-20-14(22(16)7-8-24-2)12-3-5-17-6-4-12/h3-6,9H,7-8,10H2,1-2H3,(H,18,19,23)

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Potential Energy
Epot(MMFF94)=76.0451 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 390.492 g/mol  logS: -4.85188  SlogP: 2.74862  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0142407  Sterimol/B1: 2.46419  Sterimol/B2: 3.49191  Sterimol/B3: 4.7753
  Sterimol/B4: 7.09838  Sterimol/L: 20.2954 
 
 Surface and Volume Properties
  Accessible surface: 656.244  Positive charged surface: 439.576  Negative charged surface: 216.668  Volume: 344.875
  Hydrophobic surface: 491.654  Hydrophilic surface: 164.59
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  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.