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ENAMINE-ZINC02207068

 MMsINC code: MMs01248562
Type: Neutral
Formula: C19H20N4O3S2
SMILES:   s1c2N=C(SCC(=O)Nc3ccc(cc3)C(=O)N)N(CC)C(=O)c2c(C)c1C
InChI:   InChI=1/C19H20N4O3S2/c1-4-23-18(26)15-10(2)11(3)28-17(15)22-19(23)27-9-14(24)21-13-7-5-12(6-8-13)16(20)25/h5-8H,4,9H2,1-3H3,(H2,20,25)(H,21,24)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.8686 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.526 g/mol  logS: -6.14793  SlogP: 3.29894  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0202967  Sterimol/B1: 2.06339  Sterimol/B2: 2.54726  Sterimol/B3: 4.03771
  Sterimol/B4: 9.08705  Sterimol/L: 20.6379 
 
 Surface and Volume Properties
  Accessible surface: 682.434  Positive charged surface: 395.397  Negative charged surface: 287.038  Volume: 368.75
  Hydrophobic surface: 458.664  Hydrophilic surface: 223.77
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.