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PUBCHEM-ZINC06506474

 MMsINC code: MMs03775431
Type: Neutral
Formula: C20H17N3O4S
SMILES:   S=C1NC(=O)C(\C=N\c2ccc(cc2C)C(O)=O)=C(O)N1c1ccc(cc1)C
InChI:   InChI=1/C20H17N3O4S/c1-11-3-6-14(7-4-11)23-18(25)15(17(24)22-20(23)28)10-21-16-8-5-13(19(26)27)9-12(16)2/h3-10,25H,1-2H3,(H,26,27)(H,22,24,28)/b21-10+

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Potential Energy
Epot(MMFF94)=96.7777 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.439 g/mol  logS: -6.13067  SlogP: 3.39484  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0433579  Sterimol/B1: 3.02011  Sterimol/B2: 3.29768  Sterimol/B3: 4.23329
  Sterimol/B4: 7.09985  Sterimol/L: 19.5085 
 
 Surface and Volume Properties
  Accessible surface: 645.916  Positive charged surface: 367.244  Negative charged surface: 278.672  Volume: 351.875
  Hydrophobic surface: 384.939  Hydrophilic surface: 260.977
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs03775432
PUBCHEM-ZINC06506474