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CHEMBLOCK-ZINC04580597

 MMsINC code: MMs00559125
Type: Neutral
Formula: C20H18ClNO4S
SMILES:   Clc1c2c(sc1C(=O)NC(CC(O)=O)c1ccc(OCC)cc1)cccc2
InChI:   InChI=1/C20H18ClNO4S/c1-2-26-13-9-7-12(8-10-13)15(11-17(23)24)22-20(25)19-18(21)14-5-3-4-6-16(14)27-19/h3-10,15H,2,11H2,1H3,(H,22,25)(H,23,24)/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.0259 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.886 g/mol  logS: -5.9419  SlogP: 4.9947  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0431876  Sterimol/B1: 2.3762  Sterimol/B2: 3.36951  Sterimol/B3: 3.76587
  Sterimol/B4: 9.49823  Sterimol/L: 18.9854 
 
 Surface and Volume Properties
  Accessible surface: 652.714  Positive charged surface: 340.609  Negative charged surface: 306.657  Volume: 357.875
  Hydrophobic surface: 514.279  Hydrophilic surface: 138.435
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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


MMs00559126
CHEMBLOCK-ZINC04580597