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PUBCHEM-ZINC03873633

 MMsINC code: MMs03082018
Type: Neutral
Formula: C24H31N3O4S
SMILES:   SCC(NCc1ccc(cc1)-c1ccccc1)C(=O)NCC(=O)NC(C(C)C)C(OC)=O
InChI:   InChI=1/C24H31N3O4S/c1-16(2)22(24(30)31-3)27-21(28)14-26-23(29)20(15-32)25-13-17-9-11-19(12-10-17)18-7-5-4-6-8-18/h4-12,16,20,22,25,32H,13-15H2,1-3H3,(H,26,29)(H,27,28)/t20-,22+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=138.978 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 457.595 g/mol  logS: -6.02428  SlogP: 2.438  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0307879  Sterimol/B1: 2.53068  Sterimol/B2: 5.13958  Sterimol/B3: 5.91329
  Sterimol/B4: 6.04999  Sterimol/L: 25.3406 
 
 Surface and Volume Properties
  Accessible surface: 804.186  Positive charged surface: 506.878  Negative charged surface: 286.665  Volume: 444.625
  Hydrophobic surface: 606.515  Hydrophilic surface: 197.671
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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: 0
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Ions/Tautomers related molecules: no related molecules available.