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PUBCHEM-ZINC05828085

 MMsINC code: MMs03403655
Type: Neutral
Formula: C10H11N3O3S
SMILES:   S1CC(OC1CO)N1C=C(C#C)C(=NC1=O)N
InChI:   InChI=1/C10H11N3O3S/c1-2-6-3-13(10(15)12-9(6)11)7-5-17-8(4-14)16-7/h1,3,7-8,14H,4-5H2,(H2,11,12,15)/t7-,8+/m1/s1

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Potential Energy
Epot(MMFF94)=47.012 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 253.282 g/mol  logS: -2.27834  SlogP: -0.295792  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0893038  Sterimol/B1: 2.42622  Sterimol/B2: 2.46281  Sterimol/B3: 4.70956
  Sterimol/B4: 5.4957  Sterimol/L: 13.947 
 
 Surface and Volume Properties
  Accessible surface: 441.715  Positive charged surface: 266.693  Negative charged surface: 175.022  Volume: 220.375
  Hydrophobic surface: 247.603  Hydrophilic surface: 194.112
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.