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CHEMBLOCK-ZINC03067183

 MMsINC code: MMs00535116
Type: Neutral
Formula: C8H11N3O3S
SMILES:   S=C1NC(=O)C(=CNCCCO)C(=O)N1
InChI:   InChI=1/C8H11N3O3S/c12-3-1-2-9-4-5-6(13)10-8(15)11-7(5)14/h4,9,12H,1-3H2,(H2,10,11,13,14,15)

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Potential Energy
Epot(MMFF94)=-6.86204 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 229.26 g/mol  logS: -1.8294  SlogP: -1.6268  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0161391  Sterimol/B1: 2.46877  Sterimol/B2: 2.63125  Sterimol/B3: 3.22924
  Sterimol/B4: 4.7493  Sterimol/L: 15.7768 
 
 Surface and Volume Properties
  Accessible surface: 431.104  Positive charged surface: 255.296  Negative charged surface: 175.808  Volume: 194.25
  Hydrophobic surface: 151.675  Hydrophilic surface: 279.429
 
 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.