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IBS-ZINC06660920

 MMsINC code: MMs01961337
Type: Ionized
Formula: C19H19N2O6S-
SMILES:   S1\C(=C/c2cc(OC)ccc2)\C(=O)N(CC(=O)N2CCCCC2C(=O)[O-])C1=O
InChI:   InChI=1/C19H20N2O6S/c1-27-13-6-4-5-12(9-13)10-15-17(23)21(19(26)28-15)11-16(22)20-8-3-2-7-14(20)18(24)25/h4-6,9-10,14H,2-3,7-8,11H2,1H3,(H,24,25)/p-1/b15-10-/t14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.2387 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.435 g/mol  logS: -4.11207  SlogP: 0.8625  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0519951  Sterimol/B1: 2.69662  Sterimol/B2: 4.1124  Sterimol/B3: 4.62903
  Sterimol/B4: 7.01982  Sterimol/L: 18.0457 
 
 Surface and Volume Properties
  Accessible surface: 650.188  Positive charged surface: 385.64  Negative charged surface: 264.548  Volume: 354.375
  Hydrophobic surface: 429.093  Hydrophilic surface: 221.095
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 2  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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Parent related molecule:


MMs01961336
IBS-ZINC06660920