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ENAMINE-ZINC03306991

 MMsINC code: MMs01361741
Type: Neutral
Formula: C18H24N4O3S2
SMILES:   S(=O)(=O)(N1CCOCC1)c1ccc(NC(=S)NNC(C2CC2)=C2CC2)cc1
InChI:   InChI=1/C18H24N4O3S2/c23-27(24,22-9-11-25-12-10-22)16-7-5-15(6-8-16)19-18(26)21-20-17(13-1-2-13)14-3-4-14/h5-8,13,20H,1-4,9-12H2,(H2,19,21,26)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=138.902 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.547 g/mol  logS: -3.16809  SlogP: 1.9564  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.048633  Sterimol/B1: 3.84567  Sterimol/B2: 4.16357  Sterimol/B3: 4.25739
  Sterimol/B4: 6.67059  Sterimol/L: 18.9528 
 
 Surface and Volume Properties
  Accessible surface: 685.641  Positive charged surface: 424.15  Negative charged surface: 261.491  Volume: 372.5
  Hydrophobic surface: 493.146  Hydrophilic surface: 192.495
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.