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ENAMINE-ZINC03268544

 MMsINC code: MMs01341074
Type: Neutral
Formula: C8H11N3O2S3
SMILES:   s1ccnc1NC(=S)NC1CCS(=O)(=O)C1
InChI:   InChI=1/C8H11N3O2S3/c12-16(13)4-1-6(5-16)10-7(14)11-8-9-2-3-15-8/h2-3,6H,1,4-5H2,(H2,9,10,11,14)/t6-/m1/s1

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Potential Energy
Epot(MMFF94)=44.5282 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 277.393 g/mol  logS: -2.57798  SlogP: 0.6166  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0604115  Sterimol/B1: 2.7353  Sterimol/B2: 3.15873  Sterimol/B3: 4.06606
  Sterimol/B4: 4.46114  Sterimol/L: 14.5319 
 
 Surface and Volume Properties
  Accessible surface: 448.498  Positive charged surface: 232.289  Negative charged surface: 216.209  Volume: 217.625
  Hydrophobic surface: 273.103  Hydrophilic surface: 175.395
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.