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NCID-ZINC05839105

 MMsINC code: MMs02505213
Type: Neutral
Formula: C24H37N5O5S3
SMILES:   s1cc(nc1-c1nc(sc1)C(CNC(OC(C)(C)C)=O)CNC(OC(C)(C)C)=O)C(=O)N
CCCSC
InChI:   InChI=1/C24H37N5O5S3/c1-23(2,3)33-21(31)26-11-15(12-27-22(32)34-24(4,5)6)19-29-17(14-36-19)20-28-16(13-37-20)18(30)25-9-8-10-35-7/h13-15H,8-12H2,1-7H3,(H,25,30)(H,26,31)(H,27,32)

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Potential Energy
Epot(MMFF94)=62.9589 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 571.788 g/mol  logS: -5.47475  SlogP: 4.8825  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0641537  Sterimol/B1: 3.34303  Sterimol/B2: 4.98358  Sterimol/B3: 6.32757
  Sterimol/B4: 13.0087  Sterimol/L: 24.9381 
 
 Surface and Volume Properties
  Accessible surface: 979.55  Positive charged surface: 611.271  Negative charged surface: 368.279  Volume: 529.5
  Hydrophobic surface: 682.416  Hydrophilic surface: 297.134
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.