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PUBCHEM-ZINC05963923

 MMsINC code: MMs03464256
Type: Neutral
Formula: C18H23N3O4S
SMILES:   S1C2N(C(C(=O)NC(Cc3ccccc3)C(OC)=O)C1(C)C)C(=O)C2N
InChI:   InChI=1/C18H23N3O4S/c1-18(2)13(21-15(23)12(19)16(21)26-18)14(22)20-11(17(24)25-3)9-10-7-5-4-6-8-10/h4-8,11-13,16H,9,19H2,1-3H3,(H,20,22)/t11-,12+,13+,16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=175.068 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 377.465 g/mol  logS: -3.5833  SlogP: 0.27647  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.182308  Sterimol/B1: 2.50567  Sterimol/B2: 4.70068  Sterimol/B3: 5.80273
  Sterimol/B4: 8.23888  Sterimol/L: 13.7266 
 
 Surface and Volume Properties
  Accessible surface: 612.636  Positive charged surface: 356.204  Negative charged surface: 228.852  Volume: 345.875
  Hydrophobic surface: 397.035  Hydrophilic surface: 215.601
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.