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PUBCHEM-ZINC01846776

 MMsINC code: MMs02824295
Type: Neutral
Formula: C15H20N2O3S
SMILES:   S1CC(NC1c1ccccc1)C(=O)NCCCC(OC)=O
InChI:   InChI=1/C15H20N2O3S/c1-20-13(18)8-5-9-16-14(19)12-10-21-15(17-12)11-6-3-2-4-7-11/h2-4,6-7,12,15,17H,5,8-10H2,1H3,(H,16,19)/t12-,15+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.3914 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 308.402 g/mol  logS: -2.81126  SlogP: 1.5551  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0213607  Sterimol/B1: 2.59982  Sterimol/B2: 3.96036  Sterimol/B3: 4.12901
  Sterimol/B4: 4.50864  Sterimol/L: 20.3451 
 
 Surface and Volume Properties
  Accessible surface: 585.373  Positive charged surface: 390.612  Negative charged surface: 194.761  Volume: 293.375
  Hydrophobic surface: 446.241  Hydrophilic surface: 139.132
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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: 1
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Ions/Tautomers related molecules: no related molecules available.