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IBS-ZINC02350839

 MMsINC code: MMs01840294
Type: Neutral
Formula: C24H24N6O3S2
SMILES:   s1c2c(nc1SCCn1c3c(nc1N(Cc1ccccc1)CCO)N(C)C(=O)NC3=O)cccc2
InChI:   InChI=1/C24H24N6O3S2/c1-28-20-19(21(32)27-23(28)33)30(12-14-34-24-25-17-9-5-6-10-18(17)35-24)22(26-20)29(11-13-31)15-16-7-3-2-4-8-16/h2-10,31H,11-15H2,1H3,(H,27,32,33)

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Potential Energy
Epot(MMFF94)=85.1847 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 508.627 g/mol  logS: -6.99142  SlogP: 4.1164  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.133708  Sterimol/B1: 3.60116  Sterimol/B2: 4.20167  Sterimol/B3: 5.69006
  Sterimol/B4: 9.41732  Sterimol/L: 19.4269 
 
 Surface and Volume Properties
  Accessible surface: 756.083  Positive charged surface: 456.092  Negative charged surface: 299.991  Volume: 451.125
  Hydrophobic surface: 519.473  Hydrophilic surface: 236.61
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.