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NCID-ZINC04633124

 MMsINC code: MMs02392337
Type: Neutral
Formula: C13H16N4O5S
SMILES:   S(CC=C)c1nc2c(n1C1OC(CO)C(O)C1O)N=CNC2=O
InChI:   InChI=1/C13H16N4O5S/c1-2-3-23-13-16-7-10(14-5-15-11(7)21)17(13)12-9(20)8(19)6(4-18)22-12/h2,5-6,8-9,12,18-20H,1,3-4H2,(H,14,15,21)/t6-,8+,9+,12+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.418 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 340.36 g/mol  logS: -2.7341  SlogP: -0.7286  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.133606  Sterimol/B1: 2.99909  Sterimol/B2: 4.21803  Sterimol/B3: 5.06862
  Sterimol/B4: 7.16168  Sterimol/L: 13.5259 
 
 Surface and Volume Properties
  Accessible surface: 550.722  Positive charged surface: 371.824  Negative charged surface: 178.898  Volume: 284.375
  Hydrophobic surface: 208.555  Hydrophilic surface: 342.167
 
 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


MMs02392338
NCID-ZINC04633124