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CHEMSTAR-ZINC04554071

 MMsINC code: MMs01117760
Type: Ionized
Formula: C19H24N3O2S+
SMILES:   s1c2c(c3c1NC(N=C3O)c1cccc(C)c1O)CC[NH+](C2)C(C)C
InChI:   InChI=1/C19H23N3O2S/c1-10(2)22-8-7-12-14(9-22)25-19-15(12)18(24)20-17(21-19)13-6-4-5-11(3)16(13)23/h4-6,10,17,21,23H,7-9H2,1-3H3,(H,20,24)/p+1/t17-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=21.5637 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 358.486 g/mol  logS: -3.64478  SlogP: 2.90229  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.077723  Sterimol/B1: 2.70949  Sterimol/B2: 3.49603  Sterimol/B3: 5.43385
  Sterimol/B4: 5.87302  Sterimol/L: 17.7471 
 
 Surface and Volume Properties
  Accessible surface: 599.77  Positive charged surface: 400.13  Negative charged surface: 199.64  Volume: 343
  Hydrophobic surface: 460.454  Hydrophilic surface: 139.316
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 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:


MMs01117759
CHEMSTAR-ZINC04554071