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CHEMBRIDGE-ZINC02863340

 MMsINC code: MMs00728818
Type: Neutral
Formula: C23H18N4O3S2
SMILES:   s1c2nc(ccc2c(N)c1C(=O)Nc1sc2c(n1)cccc2)-c1cc(OC)c(OC)cc1
InChI:   InChI=1/C23H18N4O3S2/c1-29-16-10-7-12(11-17(16)30-2)14-9-8-13-19(24)20(32-22(13)25-14)21(28)27-23-26-15-5-3-4-6-18(15)31-23/h3-11H,24H2,1-2H3,(H,26,27,28)

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Potential Energy
Epot(MMFF94)=123.101 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 462.554 g/mol  logS: -8.01825  SlogP: 5.4247  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00190112  Sterimol/B1: 2.39946  Sterimol/B2: 2.6971  Sterimol/B3: 5.51198
  Sterimol/B4: 6.11037  Sterimol/L: 24.3046 
 
 Surface and Volume Properties
  Accessible surface: 731.878  Positive charged surface: 435.287  Negative charged surface: 285.216  Volume: 406.375
  Hydrophobic surface: 575.135  Hydrophilic surface: 156.743
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.