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IFLAB-ZINC05181234

 MMsINC code: MMs02077436
Type: Neutral
Formula: C20H20ClN3O3S
SMILES:   Clc1cc2sc(nc2cc1)N1CCN(CC1)C(=O)c1cc(OC)c(OC)cc1
InChI:   InChI=1/C20H20ClN3O3S/c1-26-16-6-3-13(11-17(16)27-2)19(25)23-7-9-24(10-8-23)20-22-15-5-4-14(21)12-18(15)28-20/h3-6,11-12H,7-10H2,1-2H3

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Potential Energy
Epot(MMFF94)=162.558 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.917 g/mol  logS: -5.41751  SlogP: 3.9293  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.105375  Sterimol/B1: 2.12666  Sterimol/B2: 3.28938  Sterimol/B3: 6.19234
  Sterimol/B4: 7.5479  Sterimol/L: 19.1689 
 
 Surface and Volume Properties
  Accessible surface: 669.968  Positive charged surface: 434.331  Negative charged surface: 235.636  Volume: 370.875
  Hydrophobic surface: 580.537  Hydrophilic surface: 89.431
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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.