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IBS-ZINC01131088

 MMsINC code: MMs01761563
Type: Neutral
Formula: C23H21N3O4S
SMILES:   S(=O)(=O)(Nc1ccc(OC)cc1)c1cc(ccc1C)C1=NN(C)C(=O)c2c1cccc2
InChI:   InChI=1/C23H21N3O4S/c1-15-8-9-16(22-19-6-4-5-7-20(19)23(27)26(2)24-22)14-21(15)31(28,29)25-17-10-12-18(30-3)13-11-17/h4-14,25H,1-3H3

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Potential Energy
Epot(MMFF94)=127.112 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 435.504 g/mol  logS: -5.72605  SlogP: 3.64242  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.288676  Sterimol/B1: 2.49974  Sterimol/B2: 3.69985  Sterimol/B3: 6.42138
  Sterimol/B4: 10.7587  Sterimol/L: 13.7646 
 
 Surface and Volume Properties
  Accessible surface: 671.541  Positive charged surface: 423.983  Negative charged surface: 247.559  Volume: 393.25
  Hydrophobic surface: 541.561  Hydrophilic surface: 129.98
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.