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NCID-ZINC05729338

 MMsINC code: MMs02491096
Type: Tautomer
Formula: C22H21N5O4S3
SMILES:   s1ccnc1NS(=O)(=O)c1ccc(NC(=S)N\C=C(/C(=O)C)\C(=O)Nc2ccccc2C)
cc1
InChI:   InChI=1/C22H21N5O4S3/c1-14-5-3-4-6-19(14)26-20(29)18(15(2)28)13-24-21(32)25-16-7-9-17(10-8-16)34(30,31)27-22-23-11-12-33-22/h3-13H,1-2H3,(H,23,27)(H,26,29)(H2,24,25,32)/b18-13-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=141.427 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 515.639 g/mol  logS: -6.55581  SlogP: 3.65032  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0558182  Sterimol/B1: 2.22649  Sterimol/B2: 4.81769  Sterimol/B3: 6.33019
  Sterimol/B4: 7.38995  Sterimol/L: 18.2894 
 
 Surface and Volume Properties
  Accessible surface: 775.528  Positive charged surface: 392.905  Negative charged surface: 382.623  Volume: 437.5
  Hydrophobic surface: 520.185  Hydrophilic surface: 255.343
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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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Parent related molecule:


MMs02491095
NCID-ZINC05729338