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ANALYTICONDISCOVERY-ZINC04236533

 MMsINC code: MMs00032416
Type: Neutral
Formula: C24H27N5O4S
SMILES:   S(=O)(=O)(N1CC2CC(C1)CN1C2=CC=C(NC(=O)CN(C)C)C1=O)c1c2ncccc2
ccc1
InChI:   InChI=1/C24H27N5O4S/c1-27(2)15-22(30)26-19-8-9-20-18-11-16(13-29(20)24(19)31)12-28(14-18)34(32,33)21-7-3-5-17-6-4-10-25-23(17)21/h3-10,16,18H,11-15H2,1-2H3,(H,26,30)/t16-,18+/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=140.202 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 481.577 g/mol  logS: -3.64786  SlogP: 1.163  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.116809  Sterimol/B1: 2.69551  Sterimol/B2: 3.47447  Sterimol/B3: 6.23505
  Sterimol/B4: 7.64373  Sterimol/L: 19.4154 
 
 Surface and Volume Properties
  Accessible surface: 714.954  Positive charged surface: 517.644  Negative charged surface: 191.371  Volume: 434
  Hydrophobic surface: 615.129  Hydrophilic surface: 99.825
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.