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PUBCHEM-ZINC01907795

 MMsINC code: MMs02829393
Type: Neutral
Formula: C24H21N5O4S3
SMILES:   S1\C(=C\c2ccccc2)\C(=O)N(CC(=O)Nc2ccc(S(=O)(=O)Nc3nc(cc(n3)C
)C)cc2)C1=S
InChI:   InChI=1/C24H21N5O4S3/c1-15-12-16(2)26-23(25-15)28-36(32,33)19-10-8-18(9-11-19)27-21(30)14-29-22(31)20(35-24(29)34)13-17-6-4-3-5-7-17/h3-13H,14H2,1-2H3,(H,27,30)(H,25,26,28)/b20-13-

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Potential Energy
Epot(MMFF94)=70.3003 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 539.661 g/mol  logS: -8.0276  SlogP: 3.73414  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0425508  Sterimol/B1: 2.26751  Sterimol/B2: 2.8036  Sterimol/B3: 7.02261
  Sterimol/B4: 7.80948  Sterimol/L: 24.4059 
 
 Surface and Volume Properties
  Accessible surface: 801.214  Positive charged surface: 396.357  Negative charged surface: 404.857  Volume: 463.375
  Hydrophobic surface: 518.395  Hydrophilic surface: 282.819
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 7  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.