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PUBCHEM-ZINC00252934

 MMsINC code: MMs02645757
Type: Neutral
Formula: C18H20N2O2S
SMILES:   s1cc(cc1)CN(C(=O)c1ccccc1)C1CCCCNC1=O
InChI:   InChI=1/C18H20N2O2S/c21-17-16(8-4-5-10-19-17)20(12-14-9-11-23-13-14)18(22)15-6-2-1-3-7-15/h1-3,6-7,9,11,13,16H,4-5,8,10,12H2,(H,19,21)/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=211.437 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 328.436 g/mol  logS: -3.77339  SlogP: 3.3256  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.269526  Sterimol/B1: 3.03286  Sterimol/B2: 4.20058  Sterimol/B3: 4.39515
  Sterimol/B4: 7.10113  Sterimol/L: 12.7259 
 
 Surface and Volume Properties
  Accessible surface: 514.868  Positive charged surface: 278.833  Negative charged surface: 236.035  Volume: 301.625
  Hydrophobic surface: 436.837  Hydrophilic surface: 78.031
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.