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COMGENEX-ZINC05116685

 MMsINC code: MMs01175821
Type: Neutral
Formula: C19H25N3O4S2
SMILES:   s1cc(nc1CN(CCCOCC)C(=O)Nc1ccc(SC)cc1)C(OC)=O
InChI:   InChI=1/C19H25N3O4S2/c1-4-26-11-5-10-22(12-17-21-16(13-28-17)18(23)25-2)19(24)20-14-6-8-15(27-3)9-7-14/h6-9,13H,4-5,10-12H2,1-3H3,(H,20,24)

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Potential Energy
Epot(MMFF94)=65.2751 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 423.558 g/mol  logS: -4.01922  SlogP: 4.3787  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0759764  Sterimol/B1: 3.16864  Sterimol/B2: 4.86519  Sterimol/B3: 7.6075
  Sterimol/B4: 8.41625  Sterimol/L: 18.4313 
 
 Surface and Volume Properties
  Accessible surface: 746.334  Positive charged surface: 482.185  Negative charged surface: 264.149  Volume: 393.375
  Hydrophobic surface: 593.207  Hydrophilic surface: 153.127
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: no related molecules available.