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KEYORGANICS-ZINC01394589

 MMsINC code: MMs02102202
Type: Neutral
Formula: C20H18N2O5S
SMILES:   S(=O)(=O)(NNC(=O)C1Oc2c(C1)c1c(cc2)cccc1)c1ccc(OC)cc1
InChI:   InChI=1/C20H18N2O5S/c1-26-14-7-9-15(10-8-14)28(24,25)22-21-20(23)19-12-17-16-5-3-2-4-13(16)6-11-18(17)27-19/h2-11,19,22H,12H2,1H3,(H,21,23)/t19-/m1/s1

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Potential Energy
Epot(MMFF94)=129.955 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.439 g/mol  logS: -5.74684  SlogP: 2.16157  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.042238  Sterimol/B1: 2.25898  Sterimol/B2: 2.59679  Sterimol/B3: 5.08588
  Sterimol/B4: 9.10495  Sterimol/L: 16.8628 
 
 Surface and Volume Properties
  Accessible surface: 644.825  Positive charged surface: 356.361  Negative charged surface: 277.031  Volume: 348.25
  Hydrophobic surface: 492.753  Hydrophilic surface: 152.072
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.