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CHEMDIV-ZINC02461859

 MMsINC code: MMs00877473
Type: Neutral
Formula: C20H20ClN3O3S
SMILES:   Clc1ccc(N2C(=O)c3c(sc(C)c3C)N(CC(=O)N3CCCC3)C2=O)cc1
InChI:   InChI=1/C20H20ClN3O3S/c1-12-13(2)28-19-17(12)18(26)24(15-7-5-14(21)6-8-15)20(27)23(19)11-16(25)22-9-3-4-10-22/h5-8H,3-4,9-11H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.9161 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.917 g/mol  logS: -5.3419  SlogP: 4.22754  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0905177  Sterimol/B1: 3.25003  Sterimol/B2: 3.61126  Sterimol/B3: 4.06463
  Sterimol/B4: 10.9864  Sterimol/L: 15.9886 
 
 Surface and Volume Properties
  Accessible surface: 660.054  Positive charged surface: 374.363  Negative charged surface: 285.69  Volume: 372
  Hydrophobic surface: 585.888  Hydrophilic surface: 74.166
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.