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ENAMINE-ZINC03504964

 MMsINC code: MMs01479164
Type: Neutral
Formula: C14H11ClN2O5S
SMILES:   Clc1ccc(cc1[N+](=O)[O-])C(OCC(=O)NCc1sccc1)=O
InChI:   InChI=1/C14H11ClN2O5S/c15-11-4-3-9(6-12(11)17(20)21)14(19)22-8-13(18)16-7-10-2-1-5-23-10/h1-6H,7-8H2,(H,16,18)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.4902 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 354.77 g/mol  logS: -5.03827  SlogP: 3.0493  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0173413  Sterimol/B1: 2.76314  Sterimol/B2: 3.80606  Sterimol/B3: 4.44408
  Sterimol/B4: 4.85172  Sterimol/L: 19.6 
 
 Surface and Volume Properties
  Accessible surface: 578.355  Positive charged surface: 245.232  Negative charged surface: 333.123  Volume: 287.5
  Hydrophobic surface: 409.589  Hydrophilic surface: 168.766
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: no related molecules available.