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APOLLO-ZINC00161939

 MMsINC code: MMs00046457
Type: Ionized
Formula: C9H4NO4S-
SMILES:   s1c2c(cc1C(=O)[O-])cc([N+](=O)[O-])cc2
InChI:   InChI=1/C9H5NO4S/c11-9(12)8-4-5-3-6(10(13)14)1-2-7(5)15-8/h1-4H,(H,11,12)/p-1

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Potential Energy
Epot(MMFF94)=42.517 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 222.2 g/mol  logS: -4.05831  SlogP: 1.173  Reactive groups: 0
 
 Topological Properties
  Globularity: 8.38348e-09  Sterimol/B1: 2.18473  Sterimol/B2: 2.18527  Sterimol/B3: 3.24245
  Sterimol/B4: 5.1355  Sterimol/L: 12.9068 
 
 Surface and Volume Properties
  Accessible surface: 375.331  Positive charged surface: 112.255  Negative charged surface: 257.541  Volume: 172.625
  Hydrophobic surface: 199.5  Hydrophilic surface: 175.831
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 2  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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Parent related molecule:


MMs00046456
APOLLO-ZINC00161939