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IBS-ZINC05561658

 MMsINC code: MMs01956027
Type: Neutral
Formula: C20H17ClN2O3S
SMILES:   Clc1ccc(cc1)CC1C(C)C(=O)N(C1=O)c1sc2c(n1)cc(OC)cc2
InChI:   InChI=1/C20H17ClN2O3S/c1-11-15(9-12-3-5-13(21)6-4-12)19(25)23(18(11)24)20-22-16-10-14(26-2)7-8-17(16)27-20/h3-8,10-11,15H,9H2,1-2H3/t11-,15-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.6572 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.886 g/mol  logS: -5.75819  SlogP: 4.32647  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.025359  Sterimol/B1: 2.42893  Sterimol/B2: 2.45885  Sterimol/B3: 4.16381
  Sterimol/B4: 10.0257  Sterimol/L: 18.8738 
 
 Surface and Volume Properties
  Accessible surface: 633.521  Positive charged surface: 350.561  Negative charged surface: 282.96  Volume: 351
  Hydrophobic surface: 528.647  Hydrophilic surface: 104.874
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.