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NCID-ZINC04994311

 MMsINC code: MMs02425565
Type: Neutral
Formula: C16H18N6O7S
SMILES:   S(C1(CC)C(=O)NC(=O)NC1=O)c1ncnc2n(cnc12)C1OC(CO)C(O)C1O
InChI:   InChI=1/C16H18N6O7S/c1-2-16(13(26)20-15(28)21-14(16)27)30-11-7-10(17-4-18-11)22(5-19-7)12-9(25)8(24)6(3-23)29-12/h4-6,8-9,12,23-25H,2-3H2,1H3,(H2,20,21,26,27,28)/t6-,8+,9+,12+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.9959 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 438.421 g/mol  logS: -3.72943  SlogP: -1.8598  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0516315  Sterimol/B1: 3.11804  Sterimol/B2: 3.70497  Sterimol/B3: 4.42449
  Sterimol/B4: 5.91607  Sterimol/L: 17.2832 
 
 Surface and Volume Properties
  Accessible surface: 609.73  Positive charged surface: 385.118  Negative charged surface: 224.612  Volume: 346.875
  Hydrophobic surface: 214.443  Hydrophilic surface: 395.287
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 10  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs02425566
NCID-ZINC04994311