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CHEMDIV-ZINC04598374

 MMsINC code: MMs00938949
Type: Neutral
Formula: C20H21N3O3S2
SMILES:   S1C2C(N=C1Nc1ccc(cc1)C(=O)NCCc1ccccc1)CS(=O)(=O)C2
InChI:   InChI=1/C20H21N3O3S2/c24-19(21-11-10-14-4-2-1-3-5-14)15-6-8-16(9-7-15)22-20-23-17-12-28(25,26)13-18(17)27-20/h1-9,17-18H,10-13H2,(H,21,24)(H,22,23)/t17-,18-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.5052 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.538 g/mol  logS: -5.11393  SlogP: 2.33937  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0280172  Sterimol/B1: 3.26481  Sterimol/B2: 3.59895  Sterimol/B3: 3.65411
  Sterimol/B4: 6.55584  Sterimol/L: 21.5771 
 
 Surface and Volume Properties
  Accessible surface: 680.005  Positive charged surface: 376.454  Negative charged surface: 303.552  Volume: 369.25
  Hydrophobic surface: 489.878  Hydrophilic surface: 190.127
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.