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NCID-ZINC05723399

 MMsINC code: MMs02490038
Type: Neutral
Formula: C11H14N4O4S
SMILES:   S=C1NC(N)=Cc2c1[nH]nc2C1OC(CO)C(O)C1O
InChI:   InChI=1/C11H14N4O4S/c12-5-1-3-6(14-15-7(3)11(20)13-5)10-9(18)8(17)4(2-16)19-10/h1,4,8-10,16-18H,2H2,(H,14,15)(H3,12,13,20)/t4-,8+,9+,10+/m0/s1

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Potential Energy
Epot(MMFF94)=92.8389 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 298.323 g/mol  logS: -1.60636  SlogP: -1.805  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.111786  Sterimol/B1: 3.28549  Sterimol/B2: 4.01122  Sterimol/B3: 4.37287
  Sterimol/B4: 6.22487  Sterimol/L: 13.7028 
 
 Surface and Volume Properties
  Accessible surface: 495.406  Positive charged surface: 317.817  Negative charged surface: 177.589  Volume: 244.875
  Hydrophobic surface: 133.871  Hydrophilic surface: 361.535
 
 Pharmacophoric Properties
  Hydrogen bond donors: 7  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.