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IBS-ZINC02295245

 MMsINC code: MMs01826117
Type: Ionized
Formula: C20H25N4O2S+
SMILES:   S1\C(=C\c2ccc(OCCC)cc2)\C(=O)N=C1N1CC[NH+](CC1)CCC#N
InChI:   InChI=1/C20H24N4O2S/c1-2-14-26-17-6-4-16(5-7-17)15-18-19(25)22-20(27-18)24-12-10-23(11-13-24)9-3-8-21/h4-7,15H,2-3,9-14H2,1H3/p+1/b18-15+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.18 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 385.512 g/mol  logS: -3.94043  SlogP: 1.55988  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0369034  Sterimol/B1: 2.69161  Sterimol/B2: 3.43239  Sterimol/B3: 4.80614
  Sterimol/B4: 5.49764  Sterimol/L: 23.9579 
 
 Surface and Volume Properties
  Accessible surface: 701.661  Positive charged surface: 496.243  Negative charged surface: 205.418  Volume: 379.875
  Hydrophobic surface: 467.453  Hydrophilic surface: 234.208
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs01826116
IBS-ZINC02295245