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ENAMINE-ZINC06588848

 MMsINC code: MMs01679849
Type: Neutral
Formula: C17H23N4O3S+
SMILES:   S(CC#N)c1ccccc1NC(=O)C[NH+]1CCN(CC1)C(OCC)=O
InChI:   InChI=1/C17H22N4O3S/c1-2-24-17(23)21-10-8-20(9-11-21)13-16(22)19-14-5-3-4-6-15(14)25-12-7-18/h3-6H,2,8-13H2,1H3,(H,19,22)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.9695 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 363.462 g/mol  logS: -3.47869  SlogP: 0.597784  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.074522  Sterimol/B1: 2.28927  Sterimol/B2: 4.62267  Sterimol/B3: 6.53084
  Sterimol/B4: 7.1458  Sterimol/L: 18.8588 
 
 Surface and Volume Properties
  Accessible surface: 664.214  Positive charged surface: 457.615  Negative charged surface: 206.599  Volume: 349.125
  Hydrophobic surface: 435.972  Hydrophilic surface: 228.242
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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


MMs01679850
ENAMINE-ZINC06588848