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PUBCHEM-ZINC06314621

 MMsINC code: MMs03670278
Type: Neutral
Formula: C21H18N2O5S
SMILES:   s1c(C(=O)C2C(N(Cc3occc3)C(=O)C2=O)c2cc(O)ccc2)c(nc1C)C
InChI:   InChI=1/C21H18N2O5S/c1-11-20(29-12(2)22-11)18(25)16-17(13-5-3-6-14(24)9-13)23(21(27)19(16)26)10-15-7-4-8-28-15/h3-9,16-17,24H,10H2,1-2H3/t16-,17+/m0/s1

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Potential Energy
Epot(MMFF94)=67.2417 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.45 g/mol  logS: -4.24669  SlogP: 3.57214  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.200157  Sterimol/B1: 3.03783  Sterimol/B2: 3.55163  Sterimol/B3: 6.59467
  Sterimol/B4: 9.51658  Sterimol/L: 15.1771 
 
 Surface and Volume Properties
  Accessible surface: 653.358  Positive charged surface: 339.567  Negative charged surface: 313.791  Volume: 365.625
  Hydrophobic surface: 492.994  Hydrophilic surface: 160.364
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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


MMs03670280
PUBCHEM-ZINC06314621


MMs03670281
PUBCHEM-ZINC06314621


MMs03670279
PUBCHEM-ZINC06314621


MMs03670282
PUBCHEM-ZINC06314621