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PHARMEK-ZINC01898483

 MMsINC code: MMs02624091
Type: Neutral
Formula: C25H21ClN8O3S2
SMILES:   Clc1ccc(-n2ncc3c2ncnc3SCC(=O)Nc2ccc(S(=O)(=O)Nc3nc(nc(c3)C)C
)cc2)cc1
InChI:   InChI=1/C25H21ClN8O3S2/c1-15-11-22(31-16(2)30-15)33-39(36,37)20-9-5-18(6-10-20)32-23(35)13-38-25-21-12-29-34(24(21)27-14-28-25)19-7-3-17(26)4-8-19/h3-12,14H,13H2,1-2H3,(H,32,35)(H,30,31,33)

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Potential Energy
Epot(MMFF94)=90.9448 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 581.081 g/mol  logS: -8.29785  SlogP: 4.40734  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0307631  Sterimol/B1: 2.25912  Sterimol/B2: 3.04527  Sterimol/B3: 6.52523
  Sterimol/B4: 7.55061  Sterimol/L: 26.8324 
 
 Surface and Volume Properties
  Accessible surface: 862.234  Positive charged surface: 468.132  Negative charged surface: 387.78  Volume: 489.5
  Hydrophobic surface: 610.586  Hydrophilic surface: 251.648
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 8  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.