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ENAMINE-ZINC03353392

 MMsINC code: MMs01391064
Type: Ionized
Formula: C23H24N3OS2+
SMILES:   s1c2cc(ccc2nc1-c1ccc(NC(=O)C([NH+](Cc2sccc2)C)C)cc1)C
InChI:   InChI=1/C23H23N3OS2/c1-15-6-11-20-21(13-15)29-23(25-20)17-7-9-18(10-8-17)24-22(27)16(2)26(3)14-19-5-4-12-28-19/h4-13,16H,14H2,1-3H3,(H,24,27)/p+1/t16-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.9437 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 422.597 g/mol  logS: -7.20694  SlogP: 4.64152  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.017658  Sterimol/B1: 3.394  Sterimol/B2: 3.45353  Sterimol/B3: 3.76416
  Sterimol/B4: 6.31922  Sterimol/L: 23.9857 
 
 Surface and Volume Properties
  Accessible surface: 727.757  Positive charged surface: 413.415  Negative charged surface: 314.342  Volume: 410.625
  Hydrophobic surface: 634.212  Hydrophilic surface: 93.545
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Parent related molecule:


MMs01391063
ENAMINE-ZINC03353392