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CHEMDIV-ZINC03097338

 MMsINC code: MMs00909698
Type: Neutral
Formula: C24H19N5O2S3
SMILES:   s1c2cc(NC(=O)CSc3[nH]c4c(n3)cccc4)ccc2nc1SCC(=O)Nc1ccccc1
InChI:   InChI=1/C24H19N5O2S3/c30-21(13-32-23-27-17-8-4-5-9-18(17)28-23)26-16-10-11-19-20(12-16)34-24(29-19)33-14-22(31)25-15-6-2-1-3-7-15/h1-12H,13-14H2,(H,25,31)(H,26,30)(H,27,28)

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Potential Energy
Epot(MMFF94)=99.2547 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 505.647 g/mol  logS: -9.72883  SlogP: 5.6342  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00377266  Sterimol/B1: 2.42535  Sterimol/B2: 3.47702  Sterimol/B3: 3.56246
  Sterimol/B4: 4.78958  Sterimol/L: 29.1352 
 
 Surface and Volume Properties
  Accessible surface: 821.386  Positive charged surface: 439.902  Negative charged surface: 381.484  Volume: 440.5
  Hydrophobic surface: 587.895  Hydrophilic surface: 233.491
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  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.