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ASINEX-ZINC00910969

 MMsINC code: MMs00216537
Type: Neutral
Formula: C22H18N2O3S
SMILES:   S\1C=2N(C(C(C(OC)=O)=C(N=2)C)c2ccccc2)C(=O)/C/1=C\c1ccccc1
InChI:   InChI=1/C22H18N2O3S/c1-14-18(21(26)27-2)19(16-11-7-4-8-12-16)24-20(25)17(28-22(24)23-14)13-15-9-5-3-6-10-15/h3-13,19H,1-2H3/b17-13-/t19-/m1/s1

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Potential Energy
Epot(MMFF94)=120.997 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 390.463 g/mol  logS: -5.99267  SlogP: 4.2563  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.072723  Sterimol/B1: 2.09416  Sterimol/B2: 3.83768  Sterimol/B3: 4.06265
  Sterimol/B4: 9.20955  Sterimol/L: 17.3757 
 
 Surface and Volume Properties
  Accessible surface: 621.673  Positive charged surface: 367.969  Negative charged surface: 253.704  Volume: 359.875
  Hydrophobic surface: 524.778  Hydrophilic surface: 96.895
 
 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.