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PUBCHEM-ZINC02562012

 MMsINC code: MMs02901413
Type: Neutral
Formula: C20H16ClN3O3S
SMILES:   Clc1ccccc1-c1noc(C)c1C(=O)Nc1sc2cc(OCC)ccc2n1
InChI:   InChI=1/C20H16ClN3O3S/c1-3-26-12-8-9-15-16(10-12)28-20(22-15)23-19(25)17-11(2)27-24-18(17)13-6-4-5-7-14(13)21/h4-10H,3H2,1-2H3,(H,22,23,25)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.101 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.885 g/mol  logS: -7.10852  SlogP: 5.56412  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0528977  Sterimol/B1: 3.86963  Sterimol/B2: 4.21224  Sterimol/B3: 5.77491
  Sterimol/B4: 6.77294  Sterimol/L: 18.8401 
 
 Surface and Volume Properties
  Accessible surface: 675.684  Positive charged surface: 338.446  Negative charged surface: 337.238  Volume: 359.625
  Hydrophobic surface: 568.429  Hydrophilic surface: 107.255
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.