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NCID-ZINC01696263

 MMsINC code: MMs02327042
Type: Neutral
Formula: C6H4N4O3S
SMILES:   S=C1NC(=O)C=2NC(=O)C(=O)NC=2N1
InChI:   InChI=1/C6H4N4O3S/c11-3-1-2(9-6(14)10-3)8-5(13)4(12)7-1/h(H,7,12)(H3,8,9,10,11,13,14)

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Potential Energy
Epot(MMFF94)=18.8094 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 212.189 g/mol  logS: -2.5623  SlogP: -2.5942  Reactive groups: 0
 
 Topological Properties
  Globularity: 3.73211e-07  Sterimol/B1: 2.33259  Sterimol/B2: 2.33341  Sterimol/B3: 3.70356
  Sterimol/B4: 4.40809  Sterimol/L: 11.4638 
 
 Surface and Volume Properties
  Accessible surface: 334.489  Positive charged surface: 155.182  Negative charged surface: 179.306  Volume: 155.125
  Hydrophobic surface: 7.54553  Hydrophilic surface: 326.94347
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  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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Ions/Tautomers related molecules: no related molecules available.