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CHEMDIV-ZINC05035660

 MMsINC code: MMs00981726
Type: Neutral
Formula: C18H18N4O3S2
SMILES:   s1ccnc1NC(=O)C1CCCN(S(=O)(=O)c2c3ncccc3ccc2)C1
InChI:   InChI=1/C18H18N4O3S2/c23-17(21-18-20-9-11-26-18)14-6-3-10-22(12-14)27(24,25)15-7-1-4-13-5-2-8-19-16(13)15/h1-2,4-5,7-9,11,14H,3,6,10,12H2,(H,20,21,23)/t14-/m0/s1

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Potential Energy
Epot(MMFF94)=50.5569 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.499 g/mol  logS: -3.66364  SlogP: 2.7307  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0771814  Sterimol/B1: 2.55171  Sterimol/B2: 4.06914  Sterimol/B3: 4.19092
  Sterimol/B4: 8.06081  Sterimol/L: 17.8779 
 
 Surface and Volume Properties
  Accessible surface: 609.881  Positive charged surface: 360.652  Negative charged surface: 243.693  Volume: 345.625
  Hydrophobic surface: 488.36  Hydrophilic surface: 121.521
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.