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CHEMBRIDGE-ZINC02863109

 MMsINC code: MMs00728784
Type: Neutral
Formula: C9H11N5O2S2
SMILES:   s1ccnc1NC(=O)C(SCC=1NC(=O)NN=1)C
InChI:   InChI=1/C9H11N5O2S2/c1-5(7(15)12-9-10-2-3-17-9)18-4-6-11-8(16)14-13-6/h2-3,5H,4H2,1H3,(H,10,12,15)(H2,11,13,14,16)/t5-/m1/s1

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Potential Energy
Epot(MMFF94)=55.1846 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 285.352 g/mol  logS: -3.13406  SlogP: 0.8296  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0298494  Sterimol/B1: 2.19171  Sterimol/B2: 2.48353  Sterimol/B3: 3.76224
  Sterimol/B4: 6.00396  Sterimol/L: 17.4456 
 
 Surface and Volume Properties
  Accessible surface: 491.715  Positive charged surface: 287.645  Negative charged surface: 204.07  Volume: 235.375
  Hydrophobic surface: 220.913  Hydrophilic surface: 270.802
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.