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NCID-ZINC01676009

 MMsINC code: MMs02311291
Type: Ionized
Formula: C5H3N2O3S-
SMILES:   S=C1NC(=O)NC(=C1)C(=O)[O-]
InChI:   InChI=1/C5H4N2O3S/c8-4(9)2-1-3(11)7-5(10)6-2/h1H,(H,8,9)(H2,6,7,10,11)/p-1

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Potential Energy
Epot(MMFF94)=-10.0414 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 171.156 g/mol  logS: -2.22142  SlogP: -1.7396  Reactive groups: 0
 
 Topological Properties
  Globularity: 2.13225e-08  Sterimol/B1: 2.33281  Sterimol/B2: 2.33319  Sterimol/B3: 3.55827
  Sterimol/B4: 5.38673  Sterimol/L: 9.46516 
 
 Surface and Volume Properties
  Accessible surface: 307.501  Positive charged surface: 105.296  Negative charged surface: 202.205  Volume: 128.875
  Hydrophobic surface: 36.4921  Hydrophilic surface: 271.0089
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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:


MMs02311290
NCID-ZINC01676009