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SIAL-ZINC00389123

 MMsINC code: MMs03911875
Type: Neutral
Formula: C10H13N5O2S
SMILES:   S(C(C(OCC)=O)C)c1nc(nc2[nH]cnc12)N
InChI:   InChI=1/C10H13N5O2S/c1-3-17-9(16)5(2)18-8-6-7(13-4-12-6)14-10(11)15-8/h4-5H,3H2,1-2H3,(H3,11,12,13,14,15)/t5-/m0/s1

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Potential Energy
Epot(MMFF94)=19.8815 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 267.313 g/mol  logS: -4.18981  SlogP: 0.9788  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0398851  Sterimol/B1: 2.50934  Sterimol/B2: 4.40655  Sterimol/B3: 4.76397
  Sterimol/B4: 4.83306  Sterimol/L: 15.7078 
 
 Surface and Volume Properties
  Accessible surface: 489.139  Positive charged surface: 353.299  Negative charged surface: 135.84  Volume: 233.625
  Hydrophobic surface: 233.636  Hydrophilic surface: 255.503
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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: no related molecules available.