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CHEMBLOCK-ZINC04632204

 MMsINC code: MMs00567289
Type: Neutral
Formula: C18H18N6O2S
SMILES:   S(CC(=O)NCc1ccc(N2CCCC2=O)cc1)c1ncnc2[nH]cnc12
InChI:   InChI=1/C18H18N6O2S/c25-14(9-27-18-16-17(21-10-20-16)22-11-23-18)19-8-12-3-5-13(6-4-12)24-7-1-2-15(24)26/h3-6,10-11H,1-2,7-9H2,(H,19,25)(H,20,21,22,23)

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Potential Energy
Epot(MMFF94)=71.6492 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.448 g/mol  logS: -5.0737  SlogP: 2.1546  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0323473  Sterimol/B1: 2.43453  Sterimol/B2: 3.22281  Sterimol/B3: 5.27265
  Sterimol/B4: 6.17282  Sterimol/L: 21.3883 
 
 Surface and Volume Properties
  Accessible surface: 652.524  Positive charged surface: 460.405  Negative charged surface: 192.119  Volume: 344.125
  Hydrophobic surface: 417.114  Hydrophilic surface: 235.41
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  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.