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CHEMDIV-ZINC05025936

 MMsINC code: MMs00979714
Type: Neutral
Formula: C18H20ClN3OS
SMILES:   Clc1ccc(cc1)-c1nn(c2sc(cc12)C(=O)NCCC(C)C)C
InChI:   InChI=1/C18H20ClN3OS/c1-11(2)8-9-20-17(23)15-10-14-16(21-22(3)18(14)24-15)12-4-6-13(19)7-5-12/h4-7,10-11H,8-9H2,1-3H3,(H,20,23)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.7194 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 361.897 g/mol  logS: -6.9678  SlogP: 5.0903  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.020596  Sterimol/B1: 2.38756  Sterimol/B2: 3.65737  Sterimol/B3: 4.51899
  Sterimol/B4: 7.64107  Sterimol/L: 19.3281 
 
 Surface and Volume Properties
  Accessible surface: 647.519  Positive charged surface: 361.494  Negative charged surface: 280.328  Volume: 339
  Hydrophobic surface: 538.455  Hydrophilic surface: 109.064
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.