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ENAMINE-ZINC03356912

 MMsINC code: MMs01393288
Type: Neutral
Formula: C20H18ClN3O2S
SMILES:   Clc1sc(cc1)-c1nc2c(cccc2)c(c1)C(=O)N1CCC(CC1)C(=O)N
InChI:   InChI=1/C20H18ClN3O2S/c21-18-6-5-17(27-18)16-11-14(13-3-1-2-4-15(13)23-16)20(26)24-9-7-12(8-10-24)19(22)25/h1-6,11-12H,7-10H2,(H2,22,25)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.1037 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.902 g/mol  logS: -5.66426  SlogP: 3.9542  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.13055  Sterimol/B1: 2.43766  Sterimol/B2: 3.79152  Sterimol/B3: 4.49491
  Sterimol/B4: 11.9856  Sterimol/L: 15.224 
 
 Surface and Volume Properties
  Accessible surface: 630.636  Positive charged surface: 324.564  Negative charged surface: 301.92  Volume: 353
  Hydrophobic surface: 486.482  Hydrophilic surface: 144.154
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: 1
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Ions/Tautomers related molecules: no related molecules available.