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NIH-ZINC00251584

 MMsINC code: MMs02520810
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)=79.8453 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: 0.117923  Sterimol/B1: 2.29981  Sterimol/B2: 2.63927  Sterimol/B3: 4.84211
  Sterimol/B4: 8.43808  Sterimol/L: 15.3582 
 
 Surface and Volume Properties
  Accessible surface: 561.14  Positive charged surface: 394.886  Negative charged surface: 166.254  Volume: 323.125
  Hydrophobic surface: 465.424  Hydrophilic surface: 95.716
 
 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:


MMs02520809
NIH-ZINC00251584