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IFLAB-ZINC00556384

 MMsINC code: MMs01979106
Type: Neutral
Formula: C8H8N4O3S
SMILES:   s1ccnc1NC(=O)CC1NC(=O)NC1=O
InChI:   InChI=1/C8H8N4O3S/c13-5(11-8-9-1-2-16-8)3-4-6(14)12-7(15)10-4/h1-2,4H,3H2,(H,9,11,13)(H2,10,12,14,15)/t4-/m0/s1

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Potential Energy
Epot(MMFF94)=-3.21863 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 240.243 g/mol  logS: -1.4902  SlogP: -0.3203  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.044285  Sterimol/B1: 2.74074  Sterimol/B2: 2.96019  Sterimol/B3: 3.41593
  Sterimol/B4: 4.42391  Sterimol/L: 14.0474 
 
 Surface and Volume Properties
  Accessible surface: 417.901  Positive charged surface: 238.38  Negative charged surface: 179.521  Volume: 190.25
  Hydrophobic surface: 198.54  Hydrophilic surface: 219.361
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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.