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IFLAB-ZINC02699297

 MMsINC code: MMs01995701
Type: Neutral
Formula: C9H9N3O3S2
SMILES:   S1C(C(C(=O)Nc2sccn2)C)C(=O)NC1=O
InChI:   InChI=1/C9H9N3O3S2/c1-4(5-7(14)12-9(15)17-5)6(13)11-8-10-2-3-16-8/h2-5H,1H3,(H,10,11,13)(H,12,14,15)/t4-,5-/m1/s1

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Potential Energy
Epot(MMFF94)=9.88044 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 271.321 g/mol  logS: -2.89859  SlogP: 1.0693  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0705095  Sterimol/B1: 2.27289  Sterimol/B2: 2.69047  Sterimol/B3: 4.38321
  Sterimol/B4: 5.07897  Sterimol/L: 13.8682 
 
 Surface and Volume Properties
  Accessible surface: 432.275  Positive charged surface: 220.712  Negative charged surface: 211.563  Volume: 216.375
  Hydrophobic surface: 199.12  Hydrophilic surface: 233.155
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.