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IBS-ZINC02404121

 MMsINC code: MMs01852872
Type: Neutral
Formula: C30H30N6S2
SMILES:   s1c2nc(sc2nc1-c1cn(nc1CC(C)C)-c1ccccc1)-c1cn(nc1CC(C)C)-c1cc
ccc1
InChI:   InChI=1/C30H30N6S2/c1-19(2)15-25-23(17-35(33-25)21-11-7-5-8-12-21)27-31-29-30(37-27)32-28(38-29)24-18-36(22-13-9-6-10-14-22)34-26(24)16-20(3)4/h5-14,17-20H,15-16H2,1-4H3

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Potential Energy
Epot(MMFF94)=132.025 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 538.744 g/mol  logS: -11.239  SlogP: 7.85514  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0152931  Sterimol/B1: 2.37287  Sterimol/B2: 3.29543  Sterimol/B3: 4.40977
  Sterimol/B4: 10.5165  Sterimol/L: 23.6282 
 
 Surface and Volume Properties
  Accessible surface: 872.846  Positive charged surface: 493.221  Negative charged surface: 379.624  Volume: 518.5
  Hydrophobic surface: 693.416  Hydrophilic surface: 179.43
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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.