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CHEMBLOCK-ZINC04524634

 MMsINC code: MMs00555079
Type: Neutral
Formula: C11H11N3O3S2
SMILES:   S1\C(\NC(=O)CC1C(O)=O)=N\N=C(\C)/c1sccc1
InChI:   InChI=1/C11H11N3O3S2/c1-6(7-3-2-4-18-7)13-14-11-12-9(15)5-8(19-11)10(16)17/h2-4,8H,5H2,1H3,(H,16,17)(H,12,14,15)/b13-6+/t8-/m0/s1

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Potential Energy
Epot(MMFF94)=27.4836 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 297.359 g/mol  logS: -3.4396  SlogP: 1.5344  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0248943  Sterimol/B1: 1.969  Sterimol/B2: 2.77714  Sterimol/B3: 3.1972
  Sterimol/B4: 7.25636  Sterimol/L: 16.2773 
 
 Surface and Volume Properties
  Accessible surface: 503.896  Positive charged surface: 238.285  Negative charged surface: 265.611  Volume: 246.75
  Hydrophobic surface: 284.271  Hydrophilic surface: 219.625
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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


MMs00555080
CHEMBLOCK-ZINC04524634