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CHEMDIV-ZINC04929865

 MMsINC code: MMs00969561
Type: Neutral
Formula: C18H24N4O3S
SMILES:   S(=O)(=O)(N1CCC(CC1)C(=O)NCCc1ccc(cc1)C)c1nc[nH]c1
InChI:   InChI=1/C18H24N4O3S/c1-14-2-4-15(5-3-14)6-9-20-18(23)16-7-10-22(11-8-16)26(24,25)17-12-19-13-21-17/h2-5,12-13,16H,6-11H2,1H3,(H,19,21)(H,20,23)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.0802 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 376.481 g/mol  logS: -2.99864  SlogP: 1.47769  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0346618  Sterimol/B1: 3.6568  Sterimol/B2: 3.92191  Sterimol/B3: 4.02102
  Sterimol/B4: 4.17626  Sterimol/L: 21.7575 
 
 Surface and Volume Properties
  Accessible surface: 655.479  Positive charged surface: 438.627  Negative charged surface: 216.852  Volume: 349.875
  Hydrophobic surface: 500.82  Hydrophilic surface: 154.659
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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.