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ASINEX-ZINC01358575

 MMsINC code: MMs00245238
Type: Neutral
Formula: C21H22N2O3S
SMILES:   s1cccc1CN(C(=O)C1OCCC1)CC1=Cc2c(NC1=O)cc(cc2)C
InChI:   InChI=1/C21H22N2O3S/c1-14-6-7-15-11-16(20(24)22-18(15)10-14)12-23(13-17-4-3-9-27-17)21(25)19-5-2-8-26-19/h3-4,6-7,9-11,19H,2,5,8,12-13H2,1H3,(H,22,24)/t19-/m1/s1

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Potential Energy
Epot(MMFF94)=84.8417 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.484 g/mol  logS: -5.03487  SlogP: 3.86622  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0580948  Sterimol/B1: 2.49897  Sterimol/B2: 4.35895  Sterimol/B3: 5.71846
  Sterimol/B4: 6.66971  Sterimol/L: 16.8242 
 
 Surface and Volume Properties
  Accessible surface: 612.875  Positive charged surface: 380.108  Negative charged surface: 232.768  Volume: 358
  Hydrophobic surface: 512.297  Hydrophilic surface: 100.578
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.