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COMGENEX-ZINC04239379

 MMsINC code: MMs01130807
Type: Ionized
Formula: C17H20N3O4S-
SMILES:   s1cc(nc1CN(CCOC)C(=O)Nc1ccccc1CC)C(=O)[O-]
InChI:   InChI=1/C17H21N3O4S/c1-3-12-6-4-5-7-13(12)19-17(23)20(8-9-24-2)10-15-18-14(11-25-15)16(21)22/h4-7,11H,3,8-10H2,1-2H3,(H,19,23)(H,21,22)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.2599 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 362.43 g/mol  logS: -2.99265  SlogP: 2.01587  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.245766  Sterimol/B1: 2.30934  Sterimol/B2: 5.10065  Sterimol/B3: 6.80754
  Sterimol/B4: 7.05684  Sterimol/L: 14.6489 
 
 Surface and Volume Properties
  Accessible surface: 616.62  Positive charged surface: 367.85  Negative charged surface: 248.771  Volume: 335.75
  Hydrophobic surface: 468.203  Hydrophilic surface: 148.417
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 2  Basic groups: 0
  Chiral centers: 0
 
 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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Parent related molecule:


MMs01130806
COMGENEX-ZINC04239379