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IBS-ZINC02219974

 MMsINC code: MMs01806857
Type: Ionized
Formula: C18H16ClN2O4S-
SMILES:   Clc1ccc(NC(=S)NC(=O)c2ccc(OC(C)C)cc2)cc1C(=O)[O-]
InChI:   InChI=1/C18H17ClN2O4S/c1-10(2)25-13-6-3-11(4-7-13)16(22)21-18(26)20-12-5-8-15(19)14(9-12)17(23)24/h3-10H,1-2H3,(H,23,24)(H2,20,21,22,26)/p-1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.8309 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 391.855 g/mol  logS: -6.4873  SlogP: 2.6175  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0439379  Sterimol/B1: 2.10884  Sterimol/B2: 4.09933  Sterimol/B3: 4.7813
  Sterimol/B4: 6.15533  Sterimol/L: 20.4964 
 
 Surface and Volume Properties
  Accessible surface: 660.492  Positive charged surface: 305.065  Negative charged surface: 355.427  Volume: 349.375
  Hydrophobic surface: 415.226  Hydrophilic surface: 245.266
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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:


MMs01806856
IBS-ZINC02219974