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COMGENEX-ZINC04345502

 MMsINC code: MMs01131216
Type: Neutral
Formula: C19H20ClN3O3S
SMILES:   Clc1ccc(N2CN(CC2=O)C(=O)CN(C(=O)c2sccc2)C(C)C)cc1
InChI:   InChI=1/C19H20ClN3O3S/c1-13(2)22(19(26)16-4-3-9-27-16)11-17(24)21-10-18(25)23(12-21)15-7-5-14(20)6-8-15/h3-9,13H,10-12H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=125.859 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.906 g/mol  logS: -4.43176  SlogP: 3.085  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.103703  Sterimol/B1: 2.6523  Sterimol/B2: 3.69267  Sterimol/B3: 5.00776
  Sterimol/B4: 8.49501  Sterimol/L: 17.8251 
 
 Surface and Volume Properties
  Accessible surface: 625.316  Positive charged surface: 333.525  Negative charged surface: 291.791  Volume: 359
  Hydrophobic surface: 499.998  Hydrophilic surface: 125.318
 
 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.