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IFLAB-ZINC03009775

 MMsINC code: MMs02004708
Type: Neutral
Formula: C11H11N5O2S3
SMILES:   S1C2=NC(=O)CCCN2N=C1SCC(=O)Nc1sccn1
InChI:   InChI=1/C11H11N5O2S3/c17-7-2-1-4-16-10(14-7)21-11(15-16)20-6-8(18)13-9-12-3-5-19-9/h3,5H,1-2,4,6H2,(H,12,13,18)

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Potential Energy
Epot(MMFF94)=55.3462 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 341.44 g/mol  logS: -4.08234  SlogP: 1.811  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0105505  Sterimol/B1: 2.81287  Sterimol/B2: 2.93336  Sterimol/B3: 4.34995
  Sterimol/B4: 4.5375  Sterimol/L: 18.8238 
 
 Surface and Volume Properties
  Accessible surface: 548.746  Positive charged surface: 295.288  Negative charged surface: 253.457  Volume: 272.5
  Hydrophobic surface: 302.839  Hydrophilic surface: 245.907
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.