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CHEMDIV-ZINC06858374

 MMsINC code: MMs01047787
Type: Neutral
Formula: C20H18ClN3O2S
SMILES:   Clc1ccc(cc1)-c1nc(SCC)c2Cc3c(Oc2n1)c(ncc3CO)C
InChI:   InChI=1/C20H18ClN3O2S/c1-3-27-20-16-8-15-13(10-25)9-22-11(2)17(15)26-19(16)23-18(24-20)12-4-6-14(21)7-5-12/h4-7,9,25H,3,8,10H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.2784 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.902 g/mol  logS: -6.85697  SlogP: 5.06759  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0163143  Sterimol/B1: 1.969  Sterimol/B2: 2.44517  Sterimol/B3: 2.99843
  Sterimol/B4: 11.0461  Sterimol/L: 17.43 
 
 Surface and Volume Properties
  Accessible surface: 650.418  Positive charged surface: 386.724  Negative charged surface: 258.004  Volume: 359.125
  Hydrophobic surface: 489.865  Hydrophilic surface: 160.553
 
 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.