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PUBCHEM-ZINC03126740

 MMsINC code: MMs02997804
Type: Neutral
Formula: C18H18N4S2
SMILES:   s1c2cc(N)ccc2nc1CCCCc1sc2cc(N)ccc2n1
InChI:   InChI=1/C18H18N4S2/c19-11-5-7-13-15(9-11)23-17(21-13)3-1-2-4-18-22-14-8-6-12(20)10-16(14)24-18/h5-10H,1-4,19-20H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.8968 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 354.502 g/mol  logS: -4.12844  SlogP: 4.63574  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.015825  Sterimol/B1: 2.87679  Sterimol/B2: 3.12032  Sterimol/B3: 3.29599
  Sterimol/B4: 5.16719  Sterimol/L: 21.9653 
 
 Surface and Volume Properties
  Accessible surface: 633.731  Positive charged surface: 395.367  Negative charged surface: 238.364  Volume: 325.125
  Hydrophobic surface: 471.84  Hydrophilic surface: 161.891
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.