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IBS-ZINC05499434

 MMsINC code: MMs01953806
Type: Neutral
Formula: C21H23N3O3S
SMILES:   S(CC(=O)c1ccc(OC)cc1)c1nnc(n1CC)COc1ccc(cc1)C
InChI:   InChI=1/C21H23N3O3S/c1-4-24-20(13-27-18-9-5-15(2)6-10-18)22-23-21(24)28-14-19(25)16-7-11-17(26-3)12-8-16/h5-12H,4,13-14H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.4605 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.499 g/mol  logS: -6.10139  SlogP: 4.70182  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0255865  Sterimol/B1: 2.41582  Sterimol/B2: 2.4323  Sterimol/B3: 4.55305
  Sterimol/B4: 8.11597  Sterimol/L: 22.9444 
 
 Surface and Volume Properties
  Accessible surface: 708.089  Positive charged surface: 431.697  Negative charged surface: 276.392  Volume: 380.125
  Hydrophobic surface: 562.467  Hydrophilic surface: 145.622
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  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.