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NIH-ZINC00251580

 MMsINC code: MMs02520806
Type: Ionized
Formula: C17H22N3O2S+
SMILES:   s1cccc1C([NH+]1CCOCC1)C(NC(=O)c1ccncc1)C
InChI:   InChI=1/C17H21N3O2S/c1-13(19-17(21)14-4-6-18-7-5-14)16(15-3-2-12-23-15)20-8-10-22-11-9-20/h2-7,12-13,16H,8-11H2,1H3,(H,19,21)/p+1/t13-,16+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.4345 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 332.448 g/mol  logS: -2.33963  SlogP: 1.0133  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.143533  Sterimol/B1: 2.14511  Sterimol/B2: 3.7963  Sterimol/B3: 6.07459
  Sterimol/B4: 6.91121  Sterimol/L: 14.8453 
 
 Surface and Volume Properties
  Accessible surface: 557.749  Positive charged surface: 394.243  Negative charged surface: 163.506  Volume: 324.5
  Hydrophobic surface: 467.261  Hydrophilic surface: 90.488
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 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:


MMs02520805
NIH-ZINC00251580