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COMGENEX-ZINC00321050

 MMsINC code: MMs01122167
Type: Neutral
Formula: C18H24N2O2S
SMILES:   S1CC(N(C(=O)C)C1c1ccccc1)C(=O)NC1CCCCC1
InChI:   InChI=1/C18H24N2O2S/c1-13(21)20-16(17(22)19-15-10-6-3-7-11-15)12-23-18(20)14-8-4-2-5-9-14/h2,4-5,8-9,15-16,18H,3,6-7,10-12H2,1H3,(H,19,22)/t16-,18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.7961 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 332.468 g/mol  logS: -4.09754  SlogP: 3.1935  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0832342  Sterimol/B1: 2.23096  Sterimol/B2: 3.39386  Sterimol/B3: 5.27916
  Sterimol/B4: 5.78999  Sterimol/L: 17.2779 
 
 Surface and Volume Properties
  Accessible surface: 579.527  Positive charged surface: 379.818  Negative charged surface: 199.709  Volume: 325.125
  Hydrophobic surface: 489.648  Hydrophilic surface: 89.879
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.