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IBS-ZINC03999741

 MMsINC code: MMs01873750
Type: Neutral
Formula: C20H20ClN3OS
SMILES:   Clc1ccc(cc1)\C=C\C(=O)NC(=S)N1CCCCC1c1cccnc1
InChI:   InChI=1/C20H20ClN3OS/c21-17-9-6-15(7-10-17)8-11-19(25)23-20(26)24-13-2-1-5-18(24)16-4-3-12-22-14-16/h3-4,6-12,14,18H,1-2,5,13H2,(H,23,25,26)/b11-8+/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=269.435 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 385.919 g/mol  logS: -5.62947  SlogP: 4.472  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0347268  Sterimol/B1: 2.83699  Sterimol/B2: 2.88787  Sterimol/B3: 3.98356
  Sterimol/B4: 8.96803  Sterimol/L: 18.0628 
 
 Surface and Volume Properties
  Accessible surface: 622.775  Positive charged surface: 362.257  Negative charged surface: 260.519  Volume: 353.25
  Hydrophobic surface: 552.8  Hydrophilic surface: 69.975
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.