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CHEMDIV-ZINC03614758

 MMsINC code: MMs00911297
Type: Neutral
Formula: C21H18N2O4S
SMILES:   s1cccc1CC(=O)NC(C(=O)Nc1cc2OCOc2cc1)c1ccccc1
InChI:   InChI=1/C21H18N2O4S/c24-19(12-16-7-4-10-28-16)23-20(14-5-2-1-3-6-14)21(25)22-15-8-9-17-18(11-15)27-13-26-17/h1-11,20H,12-13H2,(H,22,25)(H,23,24)/t20-/m1/s1

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Potential Energy
Epot(MMFF94)=106.781 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.451 g/mol  logS: -5.11858  SlogP: 3.61097  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0548963  Sterimol/B1: 2.5327  Sterimol/B2: 3.54426  Sterimol/B3: 4.00271
  Sterimol/B4: 9.74846  Sterimol/L: 18.3739 
 
 Surface and Volume Properties
  Accessible surface: 669.056  Positive charged surface: 374.692  Negative charged surface: 294.363  Volume: 359.25
  Hydrophobic surface: 552.165  Hydrophilic surface: 116.891
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.