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ASINEX-ZINC04231091

 MMsINC code: MMs00320593
Type: Neutral
Formula: C21H22N2O4S
SMILES:   s1cccc1CN(C(=O)C1OCCC1)CC1=Cc2cc(OC)ccc2NC1=O
InChI:   InChI=1/C21H22N2O4S/c1-26-16-6-7-18-14(11-16)10-15(20(24)22-18)12-23(13-17-4-3-9-28-17)21(25)19-5-2-8-27-19/h3-4,6-7,9-11,19H,2,5,8,12-13H2,1H3,(H,22,24)/t19-/m0/s1

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Potential Energy
Epot(MMFF94)=88.9071 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.483 g/mol  logS: -4.61133  SlogP: 3.5664  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0723363  Sterimol/B1: 3.3393  Sterimol/B2: 3.97553  Sterimol/B3: 5.25579
  Sterimol/B4: 6.63095  Sterimol/L: 17.9388 
 
 Surface and Volume Properties
  Accessible surface: 640.231  Positive charged surface: 407.275  Negative charged surface: 232.957  Volume: 367.125
  Hydrophobic surface: 525.929  Hydrophilic surface: 114.302
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.