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IBS-ZINC02391472

MMsINC code: MMs01849141

Type: Neutral
Formula: C23H24N8O3S2
SMILES:   S(CC(=O)Nc1ccc(S(=O)(=O)Nc2nc(nc(c2)C)C)cc1)c1nnc(n1CC)-c1cc
ncc1
InChI:   InChI=1/C23H24N8O3S2/c1-4-31-22(17-9-11-24-12-10-17)28-29-23(31)35-14-21(32)27-18-5-7-19(8-6-18)36(33,34)30-20-13-15(2)25-16(3)26-20/h5-13H,4,14H2,1-3H3,(H,27,32)(H,25,26,30)

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Potential Energy
Epot(MMFF94)=70.7346 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 524.63 g/mol  logS: -6.43333  SlogP: 3.56484  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.036288  Sterimol/B1: 3.40943  Sterimol/B2: 3.91862  Sterimol/B3: 5.15254
  Sterimol/B4: 7.06653  Sterimol/L: 23.8553 
 
 Surface and Volume Properties
  Accessible surface: 801.295  Positive charged surface: 489.541  Negative charged surface: 311.754  Volume: 461.625
  Hydrophobic surface: 547.534  Hydrophilic surface: 253.761
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 8  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.