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ENAMINE-ZINC03336685

 MMsINC code: MMs01380290
Type: Neutral
Formula: C21H21N3O6S2
SMILES:   S(=O)(=O)(Nc1ccc(OC)cc1)c1ccc(cc1)C(=O)NCc1ccc(S(=O)(=O)N)cc
1
InChI:   InChI=1/C21H21N3O6S2/c1-30-18-8-6-17(7-9-18)24-32(28,29)20-12-4-16(5-13-20)21(25)23-14-15-2-10-19(11-3-15)31(22,26)27/h2-13,24H,14H2,1H3,(H,23,25)(H2,22,26,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.0684 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 475.546 g/mol  logS: -5.23774  SlogP: 2.3398  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0731077  Sterimol/B1: 2.50294  Sterimol/B2: 4.31667  Sterimol/B3: 4.63354
  Sterimol/B4: 9.0529  Sterimol/L: 21.3505 
 
 Surface and Volume Properties
  Accessible surface: 729.906  Positive charged surface: 410.335  Negative charged surface: 319.571  Volume: 401.875
  Hydrophobic surface: 461.053  Hydrophilic surface: 268.853
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  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: 0
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Ions/Tautomers related molecules


MMs01380291
ENAMINE-ZINC03336685