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IBS-ZINC06764466

 MMsINC code: MMs01971869
Type: Neutral
Formula: C18H15ClN2O4S
SMILES:   Clc1ccc(N2C(=O)c3sc4CCCCc4c3N(CC(O)=O)C2=O)cc1
InChI:   InChI=1/C18H15ClN2O4S/c19-10-5-7-11(8-6-10)21-17(24)16-15(20(18(21)25)9-14(22)23)12-3-1-2-4-13(12)26-16/h5-8H,1-4,9H2,(H,22,23)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.4621 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 390.847 g/mol  logS: -5.17539  SlogP: 3.95164  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0579851  Sterimol/B1: 2.20833  Sterimol/B2: 4.0086  Sterimol/B3: 5.35934
  Sterimol/B4: 5.39037  Sterimol/L: 17.3552 
 
 Surface and Volume Properties
  Accessible surface: 575.675  Positive charged surface: 292.187  Negative charged surface: 283.489  Volume: 327
  Hydrophobic surface: 427.634  Hydrophilic surface: 148.041
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  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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Ions/Tautomers related molecules


MMs01971870
IBS-ZINC06764466