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NCID-ZINC01757926

 MMsINC code: MMs02365665
Type: Neutral
Formula: C8H11N3O4S
SMILES:   S(CC=1NC(=O)NC(=O)C=1)CC(N)C(O)=O
InChI:   InChI=1/C8H11N3O4S/c9-5(7(13)14)3-16-2-4-1-6(12)11-8(15)10-4/h1,5H,2-3,9H2,(H,13,14)(H2,10,11,12,15)/t5-/m1/s1

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Potential Energy
Epot(MMFF94)=8.7948 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 245.259 g/mol  logS: -1.39093  SlogP: -1.1452  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0462897  Sterimol/B1: 2.48075  Sterimol/B2: 3.0269  Sterimol/B3: 3.36769
  Sterimol/B4: 5.37477  Sterimol/L: 14.0291 
 
 Surface and Volume Properties
  Accessible surface: 437.159  Positive charged surface: 258.148  Negative charged surface: 179.01  Volume: 200.5
  Hydrophobic surface: 110.094  Hydrophilic surface: 327.065
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 5  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.