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PUBCHEM-ZINC04772045

 MMsINC code: MMs03168652
Type: Neutral
Formula: C12H13N5O4S
SMILES:   S=C1n2c(ncc2)-c2ncn(c2N1)C1OC(CO)C(O)C1O
InChI:   InChI=1/C12H13N5O4S/c18-3-5-7(19)8(20)11(21-5)17-4-14-6-9-13-1-2-16(9)12(22)15-10(6)17/h1-2,4-5,7-8,11,18-20H,3H2,(H,15,22)/t5-,7+,8-,11-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=115.64 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 323.333 g/mol  logS: -2.5535  SlogP: -0.9879  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0589018  Sterimol/B1: 2.92155  Sterimol/B2: 3.18311  Sterimol/B3: 3.92326
  Sterimol/B4: 6.07165  Sterimol/L: 15.2735 
 
 Surface and Volume Properties
  Accessible surface: 513.691  Positive charged surface: 324.611  Negative charged surface: 189.08  Volume: 263.25
  Hydrophobic surface: 216.374  Hydrophilic surface: 297.317
 
 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


MMs03168653
PUBCHEM-ZINC04772045