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PUBCHEM-ZINC06617300

 MMsINC code: MMs03822604
Type: Neutral
Formula: C16H19N3O3S
SMILES:   S1C2N(C(C(=O)N)C1(C)C)C(=O)C2NC(=O)Cc1ccccc1
InChI:   InChI=1/C16H19N3O3S/c1-16(2)12(13(17)21)19-14(22)11(15(19)23-16)18-10(20)8-9-6-4-3-5-7-9/h3-7,11-12,15H,8H2,1-2H3,(H2,17,21)(H,18,20)/t11-,12-,15+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=141.177 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 333.412 g/mol  logS: -3.76233  SlogP: 0.26147  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0626988  Sterimol/B1: 2.96017  Sterimol/B2: 3.22182  Sterimol/B3: 4.77773
  Sterimol/B4: 5.37072  Sterimol/L: 17.039 
 
 Surface and Volume Properties
  Accessible surface: 564.126  Positive charged surface: 304.842  Negative charged surface: 239.388  Volume: 302.875
  Hydrophobic surface: 323.866  Hydrophilic surface: 240.26
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.