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NCID-ZINC04706002

 MMsINC code: MMs02394666
Type: Neutral
Formula: C13H19N5O4S
SMILES:   S(C(C)C)c1nc(nc2n(cnc12)C1OC(CO)C(O)C1O)N
InChI:   InChI=1/C13H19N5O4S/c1-5(2)23-11-7-10(16-13(14)17-11)18(4-15-7)12-9(21)8(20)6(3-19)22-12/h4-6,8-9,12,19-21H,3H2,1-2H3,(H2,14,16,17)/t6-,8+,9+,12-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.275 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 341.392 g/mol  logS: -3.24024  SlogP: -0.384  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0603326  Sterimol/B1: 2.3055  Sterimol/B2: 3.45642  Sterimol/B3: 4.4263
  Sterimol/B4: 6.69114  Sterimol/L: 16.8823 
 
 Surface and Volume Properties
  Accessible surface: 567.264  Positive charged surface: 422.235  Negative charged surface: 145.028  Volume: 297.5
  Hydrophobic surface: 252.307  Hydrophilic surface: 314.957
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs02394667
NCID-ZINC04706002