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CHEMDIV-ZINC07006386

 MMsINC code: MMs01071438
Type: Neutral
Formula: C23H24N4O2S
SMILES:   S(Cc1cc(ccc1)C)C1=Nc2c(nn(c2)CC)C(=O)N1Cc1ccc(OC)cc1
InChI:   InChI=1/C23H24N4O2S/c1-4-26-14-20-21(25-26)22(28)27(13-17-8-10-19(29-3)11-9-17)23(24-20)30-15-18-7-5-6-16(2)12-18/h5-12,14H,4,13,15H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.271 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 420.537 g/mol  logS: -6.00358  SlogP: 5.59612  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.107894  Sterimol/B1: 2.80516  Sterimol/B2: 3.05282  Sterimol/B3: 5.65457
  Sterimol/B4: 12.4551  Sterimol/L: 17.1848 
 
 Surface and Volume Properties
  Accessible surface: 725.347  Positive charged surface: 483.135  Negative charged surface: 242.211  Volume: 404
  Hydrophobic surface: 583.872  Hydrophilic surface: 141.475
 
 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: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.