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PUBCHEM-ZINC02783194

 MMsINC code: MMs02925097
Type: Neutral
Formula: C21H18N2O5S
SMILES:   S\1C=2N(C(C(C(OC)=O)=C(N=2)C)c2ccc(OC)cc2)C(=O)/C/1=C\c1ccoc
1
InChI:   InChI=1/C21H18N2O5S/c1-12-17(20(25)27-3)18(14-4-6-15(26-2)7-5-14)23-19(24)16(29-21(23)22-12)10-13-8-9-28-11-13/h4-11,18H,1-3H3/b16-10-/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=99.0573 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.45 g/mol  logS: -5.6417  SlogP: 3.8579  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.124708  Sterimol/B1: 2.39215  Sterimol/B2: 2.40446  Sterimol/B3: 5.46324
  Sterimol/B4: 10.9191  Sterimol/L: 16.18 
 
 Surface and Volume Properties
  Accessible surface: 633.63  Positive charged surface: 382.454  Negative charged surface: 251.176  Volume: 367
  Hydrophobic surface: 516.853  Hydrophilic surface: 116.777
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules: no related molecules available.