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ENAMINE-ZINC03504457

 MMsINC code: MMs01478811
Type: Neutral
Formula: C25H26ClN3O4S
SMILES:   Clc1ccc(cc1S(=O)(=O)N1CCc2c1cccc2)C(=O)NCC(N1CCCC1)c1occc1
InChI:   InChI=1/C25H26ClN3O4S/c26-20-10-9-19(16-24(20)34(31,32)29-14-11-18-6-1-2-7-21(18)29)25(30)27-17-22(23-8-5-15-33-23)28-12-3-4-13-28/h1-2,5-10,15-16,22H,3-4,11-14,17H2,(H,27,30)/t22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=115.902 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 500.019 g/mol  logS: -6.15633  SlogP: 4.34677  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0450969  Sterimol/B1: 2.48821  Sterimol/B2: 2.64334  Sterimol/B3: 5.31955
  Sterimol/B4: 8.57673  Sterimol/L: 18.8217 
 
 Surface and Volume Properties
  Accessible surface: 750.591  Positive charged surface: 421.668  Negative charged surface: 328.923  Volume: 445.25
  Hydrophobic surface: 652.157  Hydrophilic surface: 98.434
 
 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: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs01478812
ENAMINE-ZINC03504457