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CHEMDIV-ZINC04931330

 MMsINC code: MMs00970125
Type: Neutral
Formula: C17H22N4O3S
SMILES:   S(=O)(=O)(N1CC(CCC1)C(=O)NCCc1ccccc1)c1nc[nH]c1
InChI:   InChI=1/C17H22N4O3S/c22-17(19-9-8-14-5-2-1-3-6-14)15-7-4-10-21(12-15)25(23,24)16-11-18-13-20-16/h1-3,5-6,11,13,15H,4,7-10,12H2,(H,18,20)(H,19,22)/t15-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.43 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 362.454 g/mol  logS: -2.52472  SlogP: 1.16927  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0639906  Sterimol/B1: 4.0897  Sterimol/B2: 4.1138  Sterimol/B3: 4.801
  Sterimol/B4: 5.19376  Sterimol/L: 17.777 
 
 Surface and Volume Properties
  Accessible surface: 613.8  Positive charged surface: 400.372  Negative charged surface: 213.427  Volume: 332.25
  Hydrophobic surface: 459.515  Hydrophilic surface: 154.285
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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: no related molecules available.