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CHEMDIV-ZINC06857456

 MMsINC code: MMs01047304
Type: Neutral
Formula: C17H22N2O3S
SMILES:   S1CCN(c2c1cccc2)C(=O)CCC(=O)NCC1OCCC1
InChI:   InChI=1/C17H22N2O3S/c20-16(18-12-13-4-3-10-22-13)7-8-17(21)19-9-11-23-15-6-2-1-5-14(15)19/h1-2,5-6,13H,3-4,7-12H2,(H,18,20)/t13-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.7173 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 334.44 g/mol  logS: -3.28265  SlogP: 2.2007  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0257714  Sterimol/B1: 2.54955  Sterimol/B2: 2.82501  Sterimol/B3: 3.90664
  Sterimol/B4: 7.59825  Sterimol/L: 19.2069 
 
 Surface and Volume Properties
  Accessible surface: 600.89  Positive charged surface: 426.395  Negative charged surface: 174.495  Volume: 316.125
  Hydrophobic surface: 484.256  Hydrophilic surface: 116.634
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.