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CHEMBLOCK-ZINC00086128

 MMsINC code: MMs00495383
Type: Ionized
Formula: C14H18NO4S-
SMILES:   S1CC(NC1c1cc(OCC)c(OCC)cc1)C(=O)[O-]
InChI:   InChI=1/C14H19NO4S/c1-3-18-11-6-5-9(7-12(11)19-4-2)13-15-10(8-20-13)14(16)17/h5-7,10,13,15H,3-4,8H2,1-2H3,(H,16,17)/p-1/t10-,13+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.058 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 296.367 g/mol  logS: -3.1583  SlogP: 1.033  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0487681  Sterimol/B1: 2.54344  Sterimol/B2: 3.432  Sterimol/B3: 4.16865
  Sterimol/B4: 8.77959  Sterimol/L: 15.183 
 
 Surface and Volume Properties
  Accessible surface: 549.444  Positive charged surface: 348.064  Negative charged surface: 201.38  Volume: 276.375
  Hydrophobic surface: 359.022  Hydrophilic surface: 190.422
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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:


MMs00495382
CHEMBLOCK-ZINC00086128