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ENAMINE-ZINC02921893

 MMsINC code: MMs01288523
Type: Neutral
Formula: C25H20ClN3O4S2
SMILES:   Clc1ccc(nc1)N1C(=O)c2c3CCCCc3sc2N=C1SCC(=O)c1cc2OCCOc2cc1
InChI:   InChI=1/C25H20ClN3O4S2/c26-15-6-8-21(27-12-15)29-24(31)22-16-3-1-2-4-20(16)35-23(22)28-25(29)34-13-17(30)14-5-7-18-19(11-14)33-10-9-32-18/h5-8,11-12H,1-4,9-10,13H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=112.927 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 526.037 g/mol  logS: -8.14724  SlogP: 5.71044  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.022035  Sterimol/B1: 3.54101  Sterimol/B2: 3.7581  Sterimol/B3: 4.94453
  Sterimol/B4: 10.7049  Sterimol/L: 20.6803 
 
 Surface and Volume Properties
  Accessible surface: 770.715  Positive charged surface: 465.349  Negative charged surface: 305.366  Volume: 445.75
  Hydrophobic surface: 658.423  Hydrophilic surface: 112.292
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 6  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.