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ASINEX-ZINC01356942

 MMsINC code: MMs00244689
Type: Neutral
Formula: C14H19N5O2S
SMILES:   S(=O)(=O)(NC1CCCCC1C)c1ccc(-n2nnnc2)cc1
InChI:   InChI=1/C14H19N5O2S/c1-11-4-2-3-5-14(11)16-22(20,21)13-8-6-12(7-9-13)19-10-15-17-18-19/h6-11,14,16H,2-5H2,1H3/t11-,14+/m1/s1

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Potential Energy
Epot(MMFF94)=33.5617 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 321.405 g/mol  logS: -2.56422  SlogP: 1.5193  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.127568  Sterimol/B1: 2.54971  Sterimol/B2: 3.93941  Sterimol/B3: 4.12811
  Sterimol/B4: 6.75792  Sterimol/L: 15.5192 
 
 Surface and Volume Properties
  Accessible surface: 508.711  Positive charged surface: 276.876  Negative charged surface: 197.422  Volume: 290.625
  Hydrophobic surface: 382.203  Hydrophilic surface: 126.508
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.