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CHEMBRIDGE-ZINC04845393

 MMsINC code: MMs00801789
Type: Neutral
Formula: C20H19ClN2O3S
SMILES:   Clc1ccc(NC(=S)NC(=O)\C=C\c2ccc(cc2)C(C)C)cc1C(O)=O
InChI:   InChI=1/C20H19ClN2O3S/c1-12(2)14-6-3-13(4-7-14)5-10-18(24)23-20(27)22-15-8-9-17(21)16(11-15)19(25)26/h3-12H,1-2H3,(H,25,26)(H2,22,23,24,27)/b10-5+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=133.45 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.902 g/mol  logS: -7.53223  SlogP: 4.688  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0219376  Sterimol/B1: 1.98757  Sterimol/B2: 4.54397  Sterimol/B3: 4.91128
  Sterimol/B4: 4.96415  Sterimol/L: 21.8724 
 
 Surface and Volume Properties
  Accessible surface: 670.242  Positive charged surface: 355.704  Negative charged surface: 314.539  Volume: 364.625
  Hydrophobic surface: 429.856  Hydrophilic surface: 240.386
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs00801790
CHEMBRIDGE-ZINC04845393