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IBS-ZINC05024552

 MMsINC code: MMs01912503
Type: Neutral
Formula: C21H25N3OS2
SMILES:   s1c2c(CC(OC2)(CC)C)c2c1nc(SC)nc2NCCc1ccccc1
InChI:   InChI=1/C21H25N3OS2/c1-4-21(2)12-15-16(13-25-21)27-19-17(15)18(23-20(24-19)26-3)22-11-10-14-8-6-5-7-9-14/h5-9H,4,10-13H2,1-3H3,(H,22,23,24)/t21-/m1/s1

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Potential Energy
Epot(MMFF94)=77.6289 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.583 g/mol  logS: -7.42208  SlogP: 5.57554  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0678803  Sterimol/B1: 2.53718  Sterimol/B2: 3.59558  Sterimol/B3: 3.84058
  Sterimol/B4: 12.8147  Sterimol/L: 16.3045 
 
 Surface and Volume Properties
  Accessible surface: 673.986  Positive charged surface: 407.215  Negative charged surface: 261.626  Volume: 380.25
  Hydrophobic surface: 530.846  Hydrophilic surface: 143.14
 
 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.