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NCID-ZINC06003006

 MMsINC code: MMs02514732
Type: Neutral
Formula: C10H11N5O5S3
SMILES:   s1c(nnc1S(=O)(=O)N)NC(=O)NS(=O)(=O)c1ccc(cc1)C
InChI:   InChI=1/C10H11N5O5S3/c1-6-2-4-7(5-3-6)23(19,20)15-8(16)12-9-13-14-10(21-9)22(11,17)18/h2-5H,1H3,(H2,11,17,18)(H2,12,13,15,16)

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Potential Energy
Epot(MMFF94)=-11.7026 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 377.426 g/mol  logS: -4.71562  SlogP: 0.00432  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0598352  Sterimol/B1: 2.24509  Sterimol/B2: 3.03942  Sterimol/B3: 4.41044
  Sterimol/B4: 8.21824  Sterimol/L: 15.59 
 
 Surface and Volume Properties
  Accessible surface: 560.99  Positive charged surface: 246.704  Negative charged surface: 314.285  Volume: 276.875
  Hydrophobic surface: 247.854  Hydrophilic surface: 313.136
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs02514733
NCID-ZINC06003006