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IBS-ZINC02447919

 MMsINC code: MMs01867545
Type: Neutral
Formula: C22H23N9O3S2
SMILES:   S(CC(=O)Nc1ccc(S(=O)(=O)Nc2nc(nc(c2)C)C)cc1)c1nnc(n1CC)-c1nc
cnc1
InChI:   InChI=1/C22H23N9O3S2/c1-4-31-21(18-12-23-9-10-24-18)28-29-22(31)35-13-20(32)27-16-5-7-17(8-6-16)36(33,34)30-19-11-14(2)25-15(3)26-19/h5-12H,4,13H2,1-3H3,(H,27,32)(H,25,26,30)

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Potential Energy
Epot(MMFF94)=74.2119 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 525.618 g/mol  logS: -5.14399  SlogP: 2.95984  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0331285  Sterimol/B1: 3.47117  Sterimol/B2: 3.67816  Sterimol/B3: 5.47078
  Sterimol/B4: 6.9602  Sterimol/L: 24.7304 
 
 Surface and Volume Properties
  Accessible surface: 804.895  Positive charged surface: 515.799  Negative charged surface: 289.096  Volume: 456.5
  Hydrophobic surface: 543.733  Hydrophilic surface: 261.162
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 9  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.