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IBS-ZINC02291302

 MMsINC code: MMs01825076
Type: Neutral
Formula: C21H25N3O3S
SMILES:   S=C(Nc1nc2CC(OCc2cc1C(OCC)=O)(CC)C)Nc1ccccc1
InChI:   InChI=1/C21H25N3O3S/c1-4-21(3)12-17-14(13-27-21)11-16(19(25)26-5-2)18(23-17)24-20(28)22-15-9-7-6-8-10-15/h6-11H,4-5,12-13H2,1-3H3,(H2,22,23,24,28)/t21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=144.631 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.515 g/mol  logS: -5.53993  SlogP: 4.57497  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0485754  Sterimol/B1: 2.48635  Sterimol/B2: 3.07378  Sterimol/B3: 3.40233
  Sterimol/B4: 13.0868  Sterimol/L: 16.5647 
 
 Surface and Volume Properties
  Accessible surface: 683.327  Positive charged surface: 455.364  Negative charged surface: 227.962  Volume: 375.125
  Hydrophobic surface: 494.708  Hydrophilic surface: 188.619
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.