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NCID-ZINC01630839

 MMsINC code: MMs02275956
Type: Neutral
Formula: C18H20ClNO4S
SMILES:   Clc1ccc(NC(=S)c2ccoc2C)cc1OCC(OC(C)(C)C)=O
InChI:   InChI=1/C18H20ClNO4S/c1-11-13(7-8-22-11)17(25)20-12-5-6-14(19)15(9-12)23-10-16(21)24-18(2,3)4/h5-9H,10H2,1-4H3,(H,20,25)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=152.751 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.88 g/mol  logS: -6.67634  SlogP: 4.74952  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0437455  Sterimol/B1: 2.50058  Sterimol/B2: 4.84771  Sterimol/B3: 5.24579
  Sterimol/B4: 6.9592  Sterimol/L: 18.0952 
 
 Surface and Volume Properties
  Accessible surface: 644.479  Positive charged surface: 331.999  Negative charged surface: 312.48  Volume: 344.5
  Hydrophobic surface: 496.554  Hydrophilic surface: 147.925
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.