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COMGENEX-ZINC04883603

 MMsINC code: MMs01166152
Type: Ionized
Formula: C18H24NO5S-
SMILES:   S1CC(N(C(=O)c2cc(OC)cc(OC)c2)C1CCCCC)C(=O)[O-]
InChI:   InChI=1/C18H25NO5S/c1-4-5-6-7-16-19(15(11-25-16)18(21)22)17(20)12-8-13(23-2)10-14(9-12)24-3/h8-10,15-16H,4-7,11H2,1-3H3,(H,21,22)/p-1/t15-,16+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.2218 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 366.458 g/mol  logS: -4.87816  SlogP: 1.9177  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.223136  Sterimol/B1: 2.38339  Sterimol/B2: 4.37086  Sterimol/B3: 4.6272
  Sterimol/B4: 10.9443  Sterimol/L: 12.8942 
 
 Surface and Volume Properties
  Accessible surface: 629.942  Positive charged surface: 430.425  Negative charged surface: 199.517  Volume: 347.375
  Hydrophobic surface: 450.855  Hydrophilic surface: 179.087
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 2  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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Parent related molecule:


MMs01166151
COMGENEX-ZINC04883603