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CHEMBLOCK-ZINC04602525

 MMsINC code: MMs00561222
Type: Neutral
Formula: C20H16N2O4S
SMILES:   S\1C=2N(C(C(C(OC)=O)=C(N=2)C)c2ccccc2)C(=O)/C/1=C/c1ccoc1
InChI:   InChI=1/C20H16N2O4S/c1-12-16(19(24)25-2)17(14-6-4-3-5-7-14)22-18(23)15(27-20(22)21-12)10-13-8-9-26-11-13/h3-11,17H,1-2H3/b15-10+/t17-/m1/s1

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Potential Energy
Epot(MMFF94)=80.8645 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.424 g/mol  logS: -5.59132  SlogP: 3.8493  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.155412  Sterimol/B1: 2.42306  Sterimol/B2: 4.11989  Sterimol/B3: 4.79786
  Sterimol/B4: 8.69027  Sterimol/L: 14.4704 
 
 Surface and Volume Properties
  Accessible surface: 593.918  Positive charged surface: 330.073  Negative charged surface: 263.845  Volume: 341.375
  Hydrophobic surface: 487.965  Hydrophilic surface: 105.953
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.