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NIH-ZINC00251581

 MMsINC code: MMs02520807
Type: Neutral
Formula: C17H21N3O2S
SMILES:   s1cccc1C(N1CCOCC1)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)/t13-,16+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.379 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 331.44 g/mol  logS: -2.36402  SlogP: 2.4304  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0827964  Sterimol/B1: 1.98604  Sterimol/B2: 3.71039  Sterimol/B3: 5.11835
  Sterimol/B4: 6.96234  Sterimol/L: 15.4029 
 
 Surface and Volume Properties
  Accessible surface: 552.976  Positive charged surface: 382.84  Negative charged surface: 170.136  Volume: 315.375
  Hydrophobic surface: 473.801  Hydrophilic surface: 79.175
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules


MMs02520808
NIH-ZINC00251581