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ENAMINE-ZINC03331741

 MMsINC code: MMs01377158
Type: Neutral
Formula: C23H18Cl3N3O5S
SMILES:   Clc1ccc(cc1S(=O)(=O)N(CC=C)c1ccc(Cl)cc1)C(OCC(=O)Nc1cccnc1Cl
)=O
InChI:   InChI=1/C23H18Cl3N3O5S/c1-2-12-29(17-8-6-16(24)7-9-17)35(32,33)20-13-15(5-10-18(20)25)23(31)34-14-21(30)28-19-4-3-11-27-22(19)26/h2-11,13H,1,12,14H2,(H,28,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=128.383 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 554.838 g/mol  logS: -7.25268  SlogP: 5.2186  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0333086  Sterimol/B1: 2.11939  Sterimol/B2: 2.25198  Sterimol/B3: 5.50438
  Sterimol/B4: 9.64557  Sterimol/L: 22.4436 
 
 Surface and Volume Properties
  Accessible surface: 781.251  Positive charged surface: 361.826  Negative charged surface: 419.425  Volume: 451
  Hydrophobic surface: 589.163  Hydrophilic surface: 192.088
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.