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COMGENEX-ZINC04156405

MMsINC code: MMs01129541

Type: Neutral
Formula: C17H24N3O3S+
SMILES:   S(C(CCC)C(OCC)=O)c1[nH+]cc(n1Cc1ccncc1)CO
InChI:   InChI=1/C17H23N3O3S/c1-3-5-15(16(22)23-4-2)24-17-19-10-14(12-21)20(17)11-13-6-8-18-9-7-13/h6-10,15,21H,3-5,11-12H2,1-2H3/p+1/t15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=27.3907 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 350.463 g/mol  logS: -3.69514  SlogP: 2.5945  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.131822  Sterimol/B1: 2.20155  Sterimol/B2: 2.21938  Sterimol/B3: 5.7804
  Sterimol/B4: 7.41752  Sterimol/L: 16.8161 
 
 Surface and Volume Properties
  Accessible surface: 613.265  Positive charged surface: 454.663  Negative charged surface: 158.601  Volume: 343.75
  Hydrophobic surface: 386.972  Hydrophilic surface: 226.293
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 2
  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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Ions/Tautomers related molecules


MMs01129542
COMGENEX-ZINC04156405