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COMGENEX-ZINC06688555

 MMsINC code: MMs01183538
Type: Neutral
Formula: C19H20N2O3S
SMILES:   s1ccnc1CN(C(=O)C1OC(=O)CC1)C1CCCc2c1cccc2
InChI:   InChI=1/C19H20N2O3S/c22-18-9-8-16(24-18)19(23)21(12-17-20-10-11-25-17)15-7-3-5-13-4-1-2-6-14(13)15/h1-2,4,6,10-11,15-16H,3,5,7-9,12H2/t15-,16+/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.9045 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 356.446 g/mol  logS: -3.43593  SlogP: 3.61677  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.35229  Sterimol/B1: 2.39735  Sterimol/B2: 4.14813  Sterimol/B3: 7.06405
  Sterimol/B4: 7.2382  Sterimol/L: 12.3269 
 
 Surface and Volume Properties
  Accessible surface: 538.292  Positive charged surface: 336.619  Negative charged surface: 201.673  Volume: 326
  Hydrophobic surface: 437.655  Hydrophilic surface: 100.637
 
 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.