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ASINEX-ZINC04698962

 MMsINC code: MMs00361604
Type: Neutral
Formula: C20H25N3O5S
SMILES:   S(CCC(NC(=O)c1ccccc1)C(OC(CC)C(=O)Nc1noc(c1)C)=O)C
InChI:   InChI=1/C20H25N3O5S/c1-4-16(19(25)22-17-12-13(2)28-23-17)27-20(26)15(10-11-29-3)21-18(24)14-8-6-5-7-9-14/h5-9,12,15-16H,4,10-11H2,1-3H3,(H,21,24)(H,22,23,25)/t15-,16+/m0/s1

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Potential Energy
Epot(MMFF94)=92.7611 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 419.502 g/mol  logS: -4.92924  SlogP: 2.79502  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.102672  Sterimol/B1: 2.56632  Sterimol/B2: 3.30333  Sterimol/B3: 6.87413
  Sterimol/B4: 8.80978  Sterimol/L: 19.9375 
 
 Surface and Volume Properties
  Accessible surface: 724.75  Positive charged surface: 404.88  Negative charged surface: 319.87  Volume: 390.625
  Hydrophobic surface: 540.68  Hydrophilic surface: 184.07
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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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Ions/Tautomers related molecules: no related molecules available.