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PHARMEK-ZINC01866618

 MMsINC code: MMs02623440
Type: Neutral
Formula: C25H20N4O5S3
SMILES:   S1\C(=C\c2oc(cc2)-c2ccc(S(=O)(=O)N)cc2)\C(=O)N(C=2C(=O)N(N(C
)C=2C)c2ccccc2)C1=S
InChI:   InChI=1/C25H20N4O5S3/c1-15-22(24(31)29(27(15)2)17-6-4-3-5-7-17)28-23(30)21(36-25(28)35)14-18-10-13-20(34-18)16-8-11-19(12-9-16)37(26,32)33/h3-14H,1-2H3,(H2,26,32,33)/b21-14-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=129.025 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 552.656 g/mol  logS: -9.06774  SlogP: 3.9203  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0523447  Sterimol/B1: 2.48684  Sterimol/B2: 3.93706  Sterimol/B3: 7.09742
  Sterimol/B4: 7.66082  Sterimol/L: 22.6815 
 
 Surface and Volume Properties
  Accessible surface: 801.207  Positive charged surface: 387.637  Negative charged surface: 413.57  Volume: 467.5
  Hydrophobic surface: 529.05  Hydrophilic surface: 272.157
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs02623441
PHARMEK-ZINC01866618