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ENAMINE-ZINC03242760

 MMsINC code: MMs01325840
Type: Neutral
Formula: C19H23N6O3S+
SMILES:   S=C1OC(=NN1C[NH+]1CCN(CC1)c1ncccn1)c1cc(OC)c(OC)cc1
InChI:   InChI=1/C19H22N6O3S/c1-26-15-5-4-14(12-16(15)27-2)17-22-25(19(29)28-17)13-23-8-10-24(11-9-23)18-20-6-3-7-21-18/h3-7,12H,8-11,13H2,1-2H3/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.2425 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.498 g/mol  logS: -4.8548  SlogP: 0.1351  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.059856  Sterimol/B1: 2.14041  Sterimol/B2: 3.34688  Sterimol/B3: 4.74307
  Sterimol/B4: 11.547  Sterimol/L: 19.1544 
 
 Surface and Volume Properties
  Accessible surface: 697.952  Positive charged surface: 532.245  Negative charged surface: 165.707  Volume: 385.125
  Hydrophobic surface: 530.279  Hydrophilic surface: 167.673
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 6  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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Ions/Tautomers related molecules


MMs01325841
ENAMINE-ZINC03242760