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NCID-ZINC05729338

 MMsINC code: MMs02491095
Type: Neutral
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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Potential Energy
Epot(MMFF94)=140.184 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: 0.0206667  Sterimol/B1: 3.08085  Sterimol/B2: 3.32417  Sterimol/B3: 3.83401
  Sterimol/B4: 6.98264  Sterimol/L: 22.7087 
 
 Surface and Volume Properties
  Accessible surface: 772.856  Positive charged surface: 387.479  Negative charged surface: 385.376  Volume: 438.375
  Hydrophobic surface: 520.134  Hydrophilic surface: 252.722
 
 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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Ions/Tautomers related molecules


MMs02491096
NCID-ZINC05729338