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PUBCHEM-ZINC05560734

 MMsINC code: MMs03307087
Type: Neutral
Formula: C19H25N3O4S
SMILES:   S1C2N(C(OCCC)(C(=O)N)C1(C)C)C(=O)C2NC(=O)Cc1ccccc1
InChI:   InChI=1/C19H25N3O4S/c1-4-10-26-19(17(20)25)18(2,3)27-16-14(15(24)22(16)19)21-13(23)11-12-8-6-5-7-9-12/h5-9,14,16H,4,10-11H2,1-3H3,(H2,20,25)(H,21,23)/t14-,16+,19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=178.456 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 391.492 g/mol  logS: -4.48991  SlogP: 1.01577  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0743523  Sterimol/B1: 2.16373  Sterimol/B2: 3.98801  Sterimol/B3: 4.53792
  Sterimol/B4: 8.42271  Sterimol/L: 18.2248 
 
 Surface and Volume Properties
  Accessible surface: 650.788  Positive charged surface: 385.581  Negative charged surface: 244.879  Volume: 364.25
  Hydrophobic surface: 424.983  Hydrophilic surface: 225.805
 
 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.