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ENAMINE-ZINC03230138

 MMsINC code: MMs01318599
Type: Neutral
Formula: C20H19N3O5S2
SMILES:   s1cccc1S(=O)(=O)Nc1ccc(cc1)C(=O)NNC(=C)c1ccc(OC)cc1O
InChI:   InChI=1/C20H19N3O5S2/c1-13(17-10-9-16(28-2)12-18(17)24)21-22-20(25)14-5-7-15(8-6-14)23-30(26,27)19-4-3-11-29-19/h3-12,21,23-24H,1H2,2H3,(H,22,25)

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Potential Energy
Epot(MMFF94)=120.385 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 445.52 g/mol  logS: -4.87326  SlogP: 3.1684  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0493071  Sterimol/B1: 3.55747  Sterimol/B2: 3.94839  Sterimol/B3: 4.61444
  Sterimol/B4: 5.74998  Sterimol/L: 21.2338 
 
 Surface and Volume Properties
  Accessible surface: 701.83  Positive charged surface: 371.668  Negative charged surface: 330.162  Volume: 382.5
  Hydrophobic surface: 480.796  Hydrophilic surface: 221.034
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.