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NCID-ZINC05767394

 MMsINC code: MMs02497209
Type: Neutral
Formula: C11H13N5O3S
SMILES:   S=C1NC(=Nc2n(cnc12)C1C=C(CO)C(O)C1O)N
InChI:   InChI=1/C11H13N5O3S/c12-11-14-9-6(10(20)15-11)13-3-16(9)5-1-4(2-17)7(18)8(5)19/h1,3,5,7-8,17-19H,2H2,(H3,12,14,15,20)/t5-,7+,8-/m1/s1

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Potential Energy
Epot(MMFF94)=43.7821 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 295.323 g/mol  logS: -2.41098  SlogP: -1.6013  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.147003  Sterimol/B1: 3.20127  Sterimol/B2: 3.66707  Sterimol/B3: 4.62256
  Sterimol/B4: 5.78292  Sterimol/L: 13.2016 
 
 Surface and Volume Properties
  Accessible surface: 491.574  Positive charged surface: 331.208  Negative charged surface: 160.366  Volume: 245.25
  Hydrophobic surface: 147.966  Hydrophilic surface: 343.608
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.