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IBS-ZINC02273052

 MMsINC code: MMs01820848
Type: Neutral
Formula: C21H25N3OS2
SMILES:   s1c2CC(CCc2c2c1nc(SCc1ccc(OC(C)C)cc1)nc2N)C
InChI:   InChI=1/C21H25N3OS2/c1-12(2)25-15-7-5-14(6-8-15)11-26-21-23-19(22)18-16-9-4-13(3)10-17(16)27-20(18)24-21/h5-8,12-13H,4,9-11H2,1-3H3,(H2,22,23,24)/t13-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.3925 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.583 g/mol  logS: -8.28468  SlogP: 5.74414  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0252324  Sterimol/B1: 2.9787  Sterimol/B2: 4.13918  Sterimol/B3: 4.7509
  Sterimol/B4: 4.75466  Sterimol/L: 22.4227 
 
 Surface and Volume Properties
  Accessible surface: 683.787  Positive charged surface: 434.074  Negative charged surface: 245.065  Volume: 378.375
  Hydrophobic surface: 484.065  Hydrophilic surface: 199.722
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.