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IBS-ZINC02380149

 MMsINC code: MMs01847874
Type: Neutral
Formula: C23H23N7O3S3
SMILES:   s1cccc1-c1nnc(SCC(=O)Nc2ccc(S(=O)(=O)Nc3nc(nc(c3)C)C)cc2)n1C
C=C
InChI:   InChI=1/C23H23N7O3S3/c1-4-11-30-22(19-6-5-12-34-19)27-28-23(30)35-14-21(31)26-17-7-9-18(10-8-17)36(32,33)29-20-13-15(2)24-16(3)25-20/h4-10,12-13H,1,11,14H2,2-3H3,(H,26,31)(H,24,25,29)

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Potential Energy
Epot(MMFF94)=69.4285 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 541.681 g/mol  logS: -7.48304  SlogP: 4.39744  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0349131  Sterimol/B1: 2.12836  Sterimol/B2: 2.65621  Sterimol/B3: 6.41235
  Sterimol/B4: 8.07269  Sterimol/L: 24.3793 
 
 Surface and Volume Properties
  Accessible surface: 818.826  Positive charged surface: 441.251  Negative charged surface: 377.575  Volume: 465.875
  Hydrophobic surface: 545.612  Hydrophilic surface: 273.214
 
 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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.