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CHEMDIV-ZINC04911921

 MMsINC code: MMs00965134
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-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.491 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: 0.0534849  Sterimol/B1: 2.39346  Sterimol/B2: 2.48514  Sterimol/B3: 4.80817
  Sterimol/B4: 10.127  Sterimol/L: 16.5795 
 
 Surface and Volume Properties
  Accessible surface: 677.014  Positive charged surface: 454.366  Negative charged surface: 222.648  Volume: 368.5
  Hydrophobic surface: 593.428  Hydrophilic surface: 83.586
 
 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.