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IBS-ZINC02368879

 MMsINC code: MMs01845413
Type: Neutral
Formula: C20H23N3OS2
SMILES:   s1c2CCCCc2c2c1nc(SCc1ccccc1)nc2NCCOC
InChI:   InChI=1/C20H23N3OS2/c1-24-12-11-21-18-17-15-9-5-6-10-16(15)26-19(17)23-20(22-18)25-13-14-7-3-2-4-8-14/h2-4,7-8H,5-6,9-13H2,1H3,(H,21,22,23)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.1425 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 385.556 g/mol  logS: -7.28288  SlogP: 5.18704  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0423245  Sterimol/B1: 2.54721  Sterimol/B2: 2.90822  Sterimol/B3: 4.33403
  Sterimol/B4: 10.2487  Sterimol/L: 17.9107 
 
 Surface and Volume Properties
  Accessible surface: 675.096  Positive charged surface: 460.133  Negative charged surface: 208.711  Volume: 368.125
  Hydrophobic surface: 586.008  Hydrophilic surface: 89.088
 
 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.