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CHEMDIV-ZINC04911886

 MMsINC code: MMs00965123
Type: Neutral
Formula: C21H24N4O2S
SMILES:   s1c2cc(OCC)ccc2nc1N1CCC(CC1)C(=O)NCc1cccnc1
InChI:   InChI=1/C21H24N4O2S/c1-2-27-17-5-6-18-19(12-17)28-21(24-18)25-10-7-16(8-11-25)20(26)23-14-15-4-3-9-22-13-15/h3-6,9,12-13,16H,2,7-8,10-11,14H2,1H3,(H,23,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.614 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.515 g/mol  logS: -3.96792  SlogP: 3.8892  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0237482  Sterimol/B1: 3.29602  Sterimol/B2: 3.45155  Sterimol/B3: 3.86728
  Sterimol/B4: 5.91819  Sterimol/L: 23.0891 
 
 Surface and Volume Properties
  Accessible surface: 699.452  Positive charged surface: 490.139  Negative charged surface: 209.313  Volume: 378.25
  Hydrophobic surface: 576.751  Hydrophilic surface: 122.701
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.