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ENAMINE-ZINC03239429

 MMsINC code: MMs01323851
Type: Neutral
Formula: C26H25N3O5S3
SMILES:   s1c2cc(ccc2nc1-c1ccc(NC(=O)COC(=O)C2CCN(S(=O)(=O)c3sccc3)CC2
)cc1)C
InChI:   InChI=1/C26H25N3O5S3/c1-17-4-9-21-22(15-17)36-25(28-21)18-5-7-20(8-6-18)27-23(30)16-34-26(31)19-10-12-29(13-11-19)37(32,33)24-3-2-14-35-24/h2-9,14-15,19H,10-13,16H2,1H3,(H,27,30)

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Potential Energy
Epot(MMFF94)=98.5834 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 555.7 g/mol  logS: -7.8216  SlogP: 4.91582  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0168166  Sterimol/B1: 3.65087  Sterimol/B2: 3.93465  Sterimol/B3: 4.3005
  Sterimol/B4: 7.34402  Sterimol/L: 27.0561 
 
 Surface and Volume Properties
  Accessible surface: 868.792  Positive charged surface: 477.71  Negative charged surface: 391.081  Volume: 484.25
  Hydrophobic surface: 710.627  Hydrophilic surface: 158.165
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.