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NCID-ZINC05103313

 MMsINC code: MMs02439739
Type: Ionized
Formula: C9H8ClN2O5S-
SMILES:   Clc1cc([N+](=O)[O-])ccc1S(=O)CC(N)C(=O)[O-]
InChI:   InChI=1/C9H9ClN2O5S/c10-6-3-5(12(15)16)1-2-8(6)18(17)4-7(11)9(13)14/h1-3,7H,4,11H2,(H,13,14)/p-1/t7-,18-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.4391 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 291.691 g/mol  logS: -3.14722  SlogP: -0.567  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0980667  Sterimol/B1: 2.54195  Sterimol/B2: 3.80003  Sterimol/B3: 3.85556
  Sterimol/B4: 5.8684  Sterimol/L: 13.1577 
 
 Surface and Volume Properties
  Accessible surface: 450.82  Positive charged surface: 168.116  Negative charged surface: 282.704  Volume: 219.75
  Hydrophobic surface: 188.812  Hydrophilic surface: 262.008
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 2  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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Parent related molecule:


MMs02439738
NCID-ZINC05103313