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IBS-ZINC02383264

 MMsINC code: MMs01848243
Type: Neutral
Formula: C19H23N7O3S3
SMILES:   S(CC(=O)Nc1ccc(S(=O)(=O)N)cc1)c1nnc(n1CC)CSc1nc(cc(n1)C)C
InChI:   InChI=1/C19H23N7O3S3/c1-4-26-16(10-30-18-21-12(2)9-13(3)22-18)24-25-19(26)31-11-17(27)23-14-5-7-15(8-6-14)32(20,28)29/h5-9H,4,10-11H2,1-3H3,(H,23,27)(H2,20,28,29)

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Potential Energy
Epot(MMFF94)=36.4647 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 493.637 g/mol  logS: -6.80328  SlogP: 2.90814  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0254617  Sterimol/B1: 2.09383  Sterimol/B2: 2.99501  Sterimol/B3: 4.80475
  Sterimol/B4: 7.38854  Sterimol/L: 25.3642 
 
 Surface and Volume Properties
  Accessible surface: 797.64  Positive charged surface: 449.147  Negative charged surface: 348.493  Volume: 425.75
  Hydrophobic surface: 468.492  Hydrophilic surface: 329.148
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 7  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: 0
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Ions/Tautomers related molecules


MMs01848244
IBS-ZINC02383264