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ASINEX-ZINC02074583

 MMsINC code: MMs00263362
Type: Neutral
Formula: C16H20N6O3S
SMILES:   S(CC(=O)NNC(=O)COc1ccc(cc1)CC)c1nc(N)cc(n1)N
InChI:   InChI=1/C16H20N6O3S/c1-2-10-3-5-11(6-4-10)25-8-14(23)21-22-15(24)9-26-16-19-12(17)7-13(18)20-16/h3-7H,2,8-9H2,1H3,(H,21,23)(H,22,24)(H4,17,18,19,20)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.5384 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 376.441 g/mol  logS: -5.26608  SlogP: 0.52187  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00654911  Sterimol/B1: 2.03178  Sterimol/B2: 3.47257  Sterimol/B3: 3.6496
  Sterimol/B4: 4.93349  Sterimol/L: 24.0349 
 
 Surface and Volume Properties
  Accessible surface: 682.285  Positive charged surface: 437.336  Negative charged surface: 244.949  Volume: 340
  Hydrophobic surface: 320.674  Hydrophilic surface: 361.611
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  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.