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PUBCHEM-ZINC05856569

 MMsINC code: MMs03419969
Type: Neutral
Formula: C10H13N3O4S
SMILES:   S1CC(OC1CO)N1C=CC(=NC1=O)NC(=O)C
InChI:   InChI=1/C10H13N3O4S/c1-6(15)11-7-2-3-13(10(16)12-7)8-5-18-9(4-14)17-8/h2-3,8-9,14H,4-5H2,1H3,(H,11,12,15,16)/t8-,9+/m1/s1

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Potential Energy
Epot(MMFF94)=52.3678 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 271.297 g/mol  logS: -1.63878  SlogP: -0.1218  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0603116  Sterimol/B1: 3.28699  Sterimol/B2: 3.51091  Sterimol/B3: 3.66409
  Sterimol/B4: 5.52004  Sterimol/L: 14.3636 
 
 Surface and Volume Properties
  Accessible surface: 471.645  Positive charged surface: 312.487  Negative charged surface: 159.157  Volume: 229.875
  Hydrophobic surface: 281.966  Hydrophilic surface: 189.679
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.