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ENAMINE-ZINC05524588

 MMsINC code: MMs01620125
Type: Ionized
Formula: C15H18N3O2S+
SMILES:   S1\C(=C/c2ccc(O)cc2)\C(=O)N=C1N1CC[NH+](CC1)C
InChI:   InChI=1/C15H17N3O2S/c1-17-6-8-18(9-7-17)15-16-14(20)13(21-15)10-11-2-4-12(19)5-3-11/h2-5,10,19H,6-9H2,1H3/p+1/b13-10+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.1111 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 304.394 g/mol  logS: -2.73983  SlogP: 0.1928  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0573265  Sterimol/B1: 2.63846  Sterimol/B2: 2.64419  Sterimol/B3: 4.61057
  Sterimol/B4: 4.87165  Sterimol/L: 17.4555 
 
 Surface and Volume Properties
  Accessible surface: 542.191  Positive charged surface: 388.719  Negative charged surface: 153.472  Volume: 286.75
  Hydrophobic surface: 344.978  Hydrophilic surface: 197.213
 
 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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Parent related molecule:


MMs01620124
ENAMINE-ZINC05524588