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NCID-ZINC05052830

 MMsINC code: MMs02434185
Type: Neutral
Formula: C13H17N5O5S
SMILES:   S(CC=C)c1nc2c(n1C1OC(CO)C(O)C1O)N=C(NC2=O)N
InChI:   InChI=1/C13H17N5O5S/c1-2-3-24-13-15-6-9(16-12(14)17-10(6)22)18(13)11-8(21)7(20)5(4-19)23-11/h2,5,7-8,11,19-21H,1,3-4H2,(H3,14,16,17,22)/t5-,7+,8+,11-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.2338 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 355.375 g/mol  logS: -2.78503  SlogP: -1.4422  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.123301  Sterimol/B1: 2.097  Sterimol/B2: 3.68118  Sterimol/B3: 4.761
  Sterimol/B4: 9.42094  Sterimol/L: 13.7063 
 
 Surface and Volume Properties
  Accessible surface: 571.724  Positive charged surface: 402.969  Negative charged surface: 168.755  Volume: 296
  Hydrophobic surface: 201.67  Hydrophilic surface: 370.054
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  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: no related molecules available.