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COMGENEX-ZINC06870585

 MMsINC code: MMs01218422
Type: Neutral
Formula: C14H18N2O3S2
SMILES:   S1CC(=O)N(C(C(=O)N2CCOCC2)C)C1c1sccc1
InChI:   InChI=1/C14H18N2O3S2/c1-10(13(18)15-4-6-19-7-5-15)16-12(17)9-21-14(16)11-3-2-8-20-11/h2-3,8,10,14H,4-7,9H2,1H3/t10-,14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.9761 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 326.441 g/mol  logS: -2.93841  SlogP: 1.6649  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.193105  Sterimol/B1: 1.969  Sterimol/B2: 4.92628  Sterimol/B3: 5.65832
  Sterimol/B4: 5.84992  Sterimol/L: 12.54 
 
 Surface and Volume Properties
  Accessible surface: 515.573  Positive charged surface: 329.377  Negative charged surface: 186.196  Volume: 286.75
  Hydrophobic surface: 401.023  Hydrophilic surface: 114.55
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.