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NCID-ZINC05081563

 MMsINC code: MMs02437728
Type: Neutral
Formula: C18H24N2O5S
SMILES:   S1C(C)(C)C(NC1C(NC(=O)Cc1ccccc1)C(OC)=O)C(OC)=O
InChI:   InChI=1/C18H24N2O5S/c1-18(2)14(17(23)25-4)20-15(26-18)13(16(22)24-3)19-12(21)10-11-8-6-5-7-9-11/h5-9,13-15,20H,10H2,1-4H3,(H,19,21)/t13-,14-,15+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=118.861 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.465 g/mol  logS: -3.85163  SlogP: 0.86957  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0801051  Sterimol/B1: 2.82294  Sterimol/B2: 4.2821  Sterimol/B3: 5.14228
  Sterimol/B4: 6.49734  Sterimol/L: 18.3519 
 
 Surface and Volume Properties
  Accessible surface: 651.222  Positive charged surface: 450.197  Negative charged surface: 201.025  Volume: 354
  Hydrophobic surface: 498.799  Hydrophilic surface: 152.423
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.