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COMGENEX-ZINC00699928

 MMsINC code: MMs01125195
Type: Neutral
Formula: C17H18N2O3S2
SMILES:   S1CCN(C(=O)Nc2ccc(cc2)C(OCC)=O)C1c1sccc1
InChI:   InChI=1/C17H18N2O3S2/c1-2-22-16(20)12-5-7-13(8-6-12)18-17(21)19-9-11-24-15(19)14-4-3-10-23-14/h3-8,10,15H,2,9,11H2,1H3,(H,18,21)/t15-/m0/s1

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Potential Energy
Epot(MMFF94)=51.5775 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 362.474 g/mol  logS: -4.62716  SlogP: 4.2998  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.063512  Sterimol/B1: 2.89843  Sterimol/B2: 4.92732  Sterimol/B3: 5.02134
  Sterimol/B4: 5.7144  Sterimol/L: 18.1202 
 
 Surface and Volume Properties
  Accessible surface: 618.697  Positive charged surface: 367.842  Negative charged surface: 250.855  Volume: 328.625
  Hydrophobic surface: 490.998  Hydrophilic surface: 127.699
 
 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.