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NCID-ZINC05729350

 MMsINC code: MMs02491101
Type: Neutral
Formula: C24H17N5O3S3
SMILES:   s1ccnc1NS(=O)(=O)c1ccc(NC(=S)N\C=C(/C(=O)c2cc3c(cc2)cccc3)\C
#N)cc1
InChI:   InChI=1/C24H17N5O3S3/c25-14-19(22(30)18-6-5-16-3-1-2-4-17(16)13-18)15-27-23(33)28-20-7-9-21(10-8-20)35(31,32)29-24-26-11-12-34-24/h1-13,15H,(H,26,29)(H2,27,28,33)/b19-15+

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Potential Energy
Epot(MMFF94)=143.592 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 519.63 g/mol  logS: -8.4147  SlogP: 4.67388  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.017676  Sterimol/B1: 3.50911  Sterimol/B2: 4.13671  Sterimol/B3: 4.47471
  Sterimol/B4: 5.60719  Sterimol/L: 24.0323 
 
 Surface and Volume Properties
  Accessible surface: 767.674  Positive charged surface: 357.317  Negative charged surface: 400.311  Volume: 437.875
  Hydrophobic surface: 481.495  Hydrophilic surface: 286.179
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.