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IBS-ZINC02287706

 MMsINC code: MMs01824288
Type: Ionized
Formula: C22H26N3OS2+
SMILES:   s1c2c(c3c1N=C(SCC(C)=C)N(CCc1ccccc1)C3=O)CC[NH+](C2)C
InChI:   InChI=1/C22H25N3OS2/c1-15(2)14-27-22-23-20-19(17-10-11-24(3)13-18(17)28-20)21(26)25(22)12-9-16-7-5-4-6-8-16/h4-8H,1,9-14H2,2-3H3/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=33.7244 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.602 g/mol  logS: -5.62471  SlogP: 3.58054  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0339798  Sterimol/B1: 2.3878  Sterimol/B2: 3.23354  Sterimol/B3: 4.52488
  Sterimol/B4: 11.465  Sterimol/L: 17.7812 
 
 Surface and Volume Properties
  Accessible surface: 701.335  Positive charged surface: 461.848  Negative charged surface: 239.488  Volume: 403.25
  Hydrophobic surface: 568.914  Hydrophilic surface: 132.421
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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:


MMs01824287
IBS-ZINC02287706