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CHEMBRIDGE-ZINC01811192

 MMsINC code: MMs00698581
Type: Neutral
Formula: C21H18N4O4S
SMILES:   S1C=2N(NC1=C(C)C)C(=N)\C(=C\c1oc(cc1)-c1ccc(cc1)C(OC)=O)\C(=
O)N=2
InChI:   InChI=1/C21H18N4O4S/c1-11(2)19-24-25-17(22)15(18(26)23-21(25)30-19)10-14-8-9-16(29-14)12-4-6-13(7-5-12)20(27)28-3/h4-10,22,24H,1-3H3/b15-10+,22-17+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=108.393 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 422.465 g/mol  logS: -6.6378  SlogP: 3.79487  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.017106  Sterimol/B1: 2.65936  Sterimol/B2: 2.6892  Sterimol/B3: 3.23675
  Sterimol/B4: 10.9398  Sterimol/L: 17.3885 
 
 Surface and Volume Properties
  Accessible surface: 668.612  Positive charged surface: 375.574  Negative charged surface: 293.039  Volume: 380
  Hydrophobic surface: 459.877  Hydrophilic surface: 208.735
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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: no related molecules available.