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IFLAB-ZINC05144785

 MMsINC code: MMs02071069
Type: Neutral
Formula: C18H18N4O2S2
SMILES:   s1cccc1S(=O)(=O)Nc1cc(ccc1)-c1nnc(N2CCCC2)cc1
InChI:   InChI=1/C18H18N4O2S2/c23-26(24,18-7-4-12-25-18)21-15-6-3-5-14(13-15)16-8-9-17(20-19-16)22-10-1-2-11-22/h3-9,12-13,21H,1-2,10-11H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=132.414 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.5 g/mol  logS: -4.93264  SlogP: 3.6061  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0901355  Sterimol/B1: 2.37934  Sterimol/B2: 4.44326  Sterimol/B3: 4.62776
  Sterimol/B4: 8.04446  Sterimol/L: 16.4256 
 
 Surface and Volume Properties
  Accessible surface: 615.675  Positive charged surface: 332.542  Negative charged surface: 278.16  Volume: 341.625
  Hydrophobic surface: 476.133  Hydrophilic surface: 139.542
 
 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.