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IBS-ZINC02405454

 MMsINC code: MMs01853368
Type: Neutral
Formula: C21H25N3OS2
SMILES:   s1c2c(CC(OC2)(C)C)c2c1nc(SCC)nc2NCCc1ccccc1
InChI:   InChI=1/C21H25N3OS2/c1-4-26-20-23-18(22-11-10-14-8-6-5-7-9-14)17-15-12-21(2,3)25-13-16(15)27-19(17)24-20/h5-9H,4,10-13H2,1-3H3,(H,22,23,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.5624 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.583 g/mol  logS: -7.54752  SlogP: 5.57554  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0741826  Sterimol/B1: 1.98743  Sterimol/B2: 3.60543  Sterimol/B3: 3.83612
  Sterimol/B4: 13.9833  Sterimol/L: 16.4033 
 
 Surface and Volume Properties
  Accessible surface: 694.123  Positive charged surface: 433.783  Negative charged surface: 253.839  Volume: 383.75
  Hydrophobic surface: 528.838  Hydrophilic surface: 165.285
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.