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ENAMINE-ZINC03262400

 MMsINC code: MMs01337520
Type: Neutral
Formula: C24H20ClN3O4S2
SMILES:   Clc1ccc(NS(=O)(=O)c2cc3nc(SCC(=O)N4c5c(CC4C)cccc5)oc3cc2)cc1
InChI:   InChI=1/C24H20ClN3O4S2/c1-15-12-16-4-2-3-5-21(16)28(15)23(29)14-33-24-26-20-13-19(10-11-22(20)32-24)34(30,31)27-18-8-6-17(25)7-9-18/h2-11,13,15,27H,12,14H2,1H3/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.9763 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 514.026 g/mol  logS: -8.43568  SlogP: 5.35187  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0500749  Sterimol/B1: 3.58605  Sterimol/B2: 4.17632  Sterimol/B3: 4.19338
  Sterimol/B4: 8.0271  Sterimol/L: 18.9382 
 
 Surface and Volume Properties
  Accessible surface: 758.941  Positive charged surface: 372.061  Negative charged surface: 386.88  Volume: 438.5
  Hydrophobic surface: 552.477  Hydrophilic surface: 206.464
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.