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NCID-ZINC05103315

 MMsINC code: MMs02439740
Type: Neutral
Formula: C9H9ClN2O5S
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)/t7-,18+/m0/s1

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Potential Energy
Epot(MMFF94)=81.6484 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 292.699 g/mol  logS: -2.88677  SlogP: 0.7677  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0833239  Sterimol/B1: 2.65792  Sterimol/B2: 2.89739  Sterimol/B3: 3.87074
  Sterimol/B4: 5.73788  Sterimol/L: 13.6629 
 
 Surface and Volume Properties
  Accessible surface: 452.886  Positive charged surface: 212.058  Negative charged surface: 240.828  Volume: 220.5
  Hydrophobic surface: 197.286  Hydrophilic surface: 255.6
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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.