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IBS-ZINC02424101

 MMsINC code: MMs01859481
Type: Neutral
Formula: C17H25N3O2S2
SMILES:   s1c2c(CC(OC2)(CC)C)c2c1nc(SCC)nc2NCCOC
InChI:   InChI=1/C17H25N3O2S2/c1-5-17(3)9-11-12(10-22-17)24-15-13(11)14(18-7-8-21-4)19-16(20-15)23-6-2/h5-10H2,1-4H3,(H,18,19,20)/t17-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.832 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 367.538 g/mol  logS: -6.06256  SlogP: 4.36937  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0463699  Sterimol/B1: 3.0263  Sterimol/B2: 3.45946  Sterimol/B3: 3.9787
  Sterimol/B4: 8.81936  Sterimol/L: 17.2535 
 
 Surface and Volume Properties
  Accessible surface: 630.868  Positive charged surface: 452.802  Negative charged surface: 172.871  Volume: 347.375
  Hydrophobic surface: 465.416  Hydrophilic surface: 165.452
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.