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ENAMINE-ZINC04924848

 MMsINC code: MMs01564940
Type: Neutral
Formula: C20H28N4O3S+2
SMILES:   s1cc(nc1NC(=O)C[NH+]1CC[NH+](CC1)Cc1ccccc1)CC(OCC)=O
InChI:   InChI=1/C20H26N4O3S/c1-2-27-19(26)12-17-15-28-20(21-17)22-18(25)14-24-10-8-23(9-11-24)13-16-6-4-3-5-7-16/h3-7,15H,2,8-14H2,1H3,(H,21,22,25)/p+2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.051 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.535 g/mol  logS: -3.64541  SlogP: -0.56283  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0428181  Sterimol/B1: 2.47634  Sterimol/B2: 3.7613  Sterimol/B3: 5.84642
  Sterimol/B4: 6.76909  Sterimol/L: 22.105 
 
 Surface and Volume Properties
  Accessible surface: 736.312  Positive charged surface: 521.199  Negative charged surface: 215.113  Volume: 396
  Hydrophobic surface: 563.339  Hydrophilic surface: 172.973
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 2
  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


MMs01564941
ENAMINE-ZINC04924848


MMs01564942
ENAMINE-ZINC04924848