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PUBCHEM-ZINC03606150

 MMsINC code: MMs03020285
Type: Neutral
Formula: C21H15N5O3S2
SMILES:   s1c2C=3C(=NC(=O)C=3CNc3ccc(S(=O)(=O)\N=C\4/NC=CC=C/4)cc3)C=C
c2nc1
InChI:   InChI=1/C21H15N5O3S2/c27-21-15(19-16(25-21)8-9-17-20(19)30-12-24-17)11-23-13-4-6-14(7-5-13)31(28,29)26-18-3-1-2-10-22-18/h1-10,12,23H,11H2,(H,22,26)

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Potential Energy
Epot(MMFF94)=82.7403 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 449.515 g/mol  logS: -5.68738  SlogP: 2.7771  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0265179  Sterimol/B1: 3.24593  Sterimol/B2: 4.06351  Sterimol/B3: 4.83551
  Sterimol/B4: 6.58369  Sterimol/L: 21.5076 
 
 Surface and Volume Properties
  Accessible surface: 683.602  Positive charged surface: 337.841  Negative charged surface: 345.761  Volume: 379.625
  Hydrophobic surface: 445.601  Hydrophilic surface: 238.001
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.