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NCID-ZINC04963226

 MMsINC code: MMs02419891
Type: Neutral
Formula: C13H16N4O4S
SMILES:   S(CC=C)c1ncnc2c1[nH]nc2C1OC(CO)C(O)C1O
InChI:   InChI=1/C13H16N4O4S/c1-2-3-22-13-9-7(14-5-15-13)8(16-17-9)12-11(20)10(19)6(4-18)21-12/h2,5-6,10-12,18-20H,1,3-4H2,(H,16,17)/t6-,10+,11-,12-/m0/s1

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Potential Energy
Epot(MMFF94)=86.2977 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 324.361 g/mol  logS: -2.17849  SlogP: -0.1195  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.057477  Sterimol/B1: 3.23539  Sterimol/B2: 3.81004  Sterimol/B3: 3.94986
  Sterimol/B4: 4.50135  Sterimol/L: 17.6934 
 
 Surface and Volume Properties
  Accessible surface: 554.079  Positive charged surface: 377.086  Negative charged surface: 176.993  Volume: 277.875
  Hydrophobic surface: 213.247  Hydrophilic surface: 340.832
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 8  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.