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NCID-ZINC05218124

 MMsINC code: MMs02450349
Type: Neutral
Formula: C20H26N6O9S
SMILES:   S(C)c1nc(N(C)C)c2ncn(c2n1)C1OC(C[N+](=O)[O-])C(OC(=O)C)C(OC(
=O)C)C1OC(=O)C
InChI:   InChI=1/C20H26N6O9S/c1-9(27)32-14-12(7-26(30)31)35-19(16(34-11(3)29)15(14)33-10(2)28)25-8-21-13-17(24(4)5)22-20(36-6)23-18(13)25/h8,12,14-16,19H,7H2,1-6H3/t12-,14-,15+,16+,19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=123.338 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 526.527 g/mol  logS: -5.40727  SlogP: 0.6789  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.165571  Sterimol/B1: 4.52728  Sterimol/B2: 6.2387  Sterimol/B3: 6.37937
  Sterimol/B4: 7.1177  Sterimol/L: 18.2384 
 
 Surface and Volume Properties
  Accessible surface: 775.364  Positive charged surface: 468.238  Negative charged surface: 307.126  Volume: 440.75
  Hydrophobic surface: 527.75  Hydrophilic surface: 247.614
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.