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NCID-ZINC05103317

 MMsINC code: MMs02439741
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+/m1/s1

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Potential Energy
Epot(MMFF94)=67.1364 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: 0.0771538  Sterimol/B1: 2.67287  Sterimol/B2: 2.89889  Sterimol/B3: 4.32826
  Sterimol/B4: 5.26326  Sterimol/L: 13.612 
 
 Surface and Volume Properties
  Accessible surface: 454.502  Positive charged surface: 194.875  Negative charged surface: 259.627  Volume: 220.75
  Hydrophobic surface: 197.118  Hydrophilic surface: 257.384
 
 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.