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ASINEX-ZINC01366779

 MMsINC code: MMs00249194
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-/m1/s1

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Potential Energy
Epot(MMFF94)=94.2402 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: 0.0497888  Sterimol/B1: 3.33357  Sterimol/B2: 3.41734  Sterimol/B3: 4.93177
  Sterimol/B4: 7.353  Sterimol/L: 17.5751 
 
 Surface and Volume Properties
  Accessible surface: 631.656  Positive charged surface: 414.491  Negative charged surface: 217.166  Volume: 362.625
  Hydrophobic surface: 520.314  Hydrophilic surface: 111.342
 
 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.