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ENAMINE-ZINC04562913

 MMsINC code: MMs01547398
Type: Neutral
Formula: C14H10Cl2N2O5S
SMILES:   Clc1cc([N+](=O)[O-])ccc1NC(=O)C(OC(=O)c1sc(Cl)cc1)C
InChI:   InChI=1/C14H10Cl2N2O5S/c1-7(23-14(20)11-4-5-12(16)24-11)13(19)17-10-3-2-8(18(21)22)6-9(10)15/h2-7H,1H3,(H,17,19)/t7-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.7737 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 389.215 g/mol  logS: -6.46699  SlogP: 4.1471  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.048491  Sterimol/B1: 2.34391  Sterimol/B2: 2.39637  Sterimol/B3: 5.22254
  Sterimol/B4: 7.77185  Sterimol/L: 18.0466 
 
 Surface and Volume Properties
  Accessible surface: 594.222  Positive charged surface: 193.664  Negative charged surface: 400.558  Volume: 302.375
  Hydrophobic surface: 427.351  Hydrophilic surface: 166.871
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  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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Ions/Tautomers related molecules: no related molecules available.