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CHEMDIV-ZINC04911926

 MMsINC code: MMs00965136
Type: Neutral
Formula: C21H24N4OS
SMILES:   s1c2c(nc1N1CC(CCC1)C(=O)NCc1ncccc1)c(cc(c2)C)C
InChI:   InChI=1/C21H24N4OS/c1-14-10-15(2)19-18(11-14)27-21(24-19)25-9-5-6-16(13-25)20(26)23-12-17-7-3-4-8-22-17/h3-4,7-8,10-11,16H,5-6,9,12-13H2,1-2H3,(H,23,26)/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.6909 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.516 g/mol  logS: -4.37764  SlogP: 4.10734  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0489381  Sterimol/B1: 2.62209  Sterimol/B2: 2.65602  Sterimol/B3: 4.41374
  Sterimol/B4: 10.0467  Sterimol/L: 17.0492 
 
 Surface and Volume Properties
  Accessible surface: 678.289  Positive charged surface: 457.499  Negative charged surface: 220.79  Volume: 370.375
  Hydrophobic surface: 593.281  Hydrophilic surface: 85.008
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.