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IBS-ZINC00490343

 MMsINC code: MMs01738154
Type: Neutral
Formula: C13H13N3O4S
SMILES:   S=C1NC(=O)C(C2OCc3c2c(O)c(nc3)C)C(=O)N1C
InChI:   InChI=1/C13H13N3O4S/c1-5-9(17)7-6(3-14-5)4-20-10(7)8-11(18)15-13(21)16(2)12(8)19/h3,8,10,17H,4H2,1-2H3,(H,15,18,21)/t8-,10+/m0/s1

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Potential Energy
Epot(MMFF94)=75.3288 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 307.33 g/mol  logS: -2.1578  SlogP: 0.51812  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0545529  Sterimol/B1: 2.82552  Sterimol/B2: 3.11413  Sterimol/B3: 3.26954
  Sterimol/B4: 6.86699  Sterimol/L: 13.7388 
 
 Surface and Volume Properties
  Accessible surface: 475.961  Positive charged surface: 320.319  Negative charged surface: 155.641  Volume: 256.5
  Hydrophobic surface: 264.941  Hydrophilic surface: 211.02
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  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.