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ENAMINE-ZINC04997695

 MMsINC code: MMs01573930
Type: Neutral
Formula: C20H26N4O3S
SMILES:   S(CC(=O)NC(=O)NCC=C)C1=Nc2c(cccc2)C(=O)N1CCCCCC
InChI:   InChI=1/C20H26N4O3S/c1-3-5-6-9-13-24-18(26)15-10-7-8-11-16(15)22-20(24)28-14-17(25)23-19(27)21-12-4-2/h4,7-8,10-11H,2-3,5-6,9,12-14H2,1H3,(H2,21,23,25,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=15.62 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.519 g/mol  logS: -6.10527  SlogP: 3.4552  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0328561  Sterimol/B1: 2.14536  Sterimol/B2: 2.42533  Sterimol/B3: 4.6203
  Sterimol/B4: 13.4637  Sterimol/L: 19.6726 
 
 Surface and Volume Properties
  Accessible surface: 741.062  Positive charged surface: 488.806  Negative charged surface: 252.255  Volume: 387.25
  Hydrophobic surface: 491.536  Hydrophilic surface: 249.526
 
 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.