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FDA-ZINC03830417

 MMsINC code: MMs01726244
Type: Ionized
Formula: C15H16N7O5S3-
SMILES:   S1C2N(C(=O)C2(OC)NC(=O)CSCC#N)C(C(=O)[O-])=C(C1)CSc1nnnn1C
InChI:   InChI=1/C15H17N7O5S3/c1-21-14(18-19-20-21)30-6-8-5-29-13-15(27-2,17-9(23)7-28-4-3-16)12(26)22(13)10(8)11(24)25/h13H,4-7H2,1-2H3,(H,17,23)(H,24,25)/p-1/t13-,15+/m1/s1

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Drug Similarity  
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Potential Energy
Epot(MMFF94)=70.2915 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 470.535 g/mol  logS: -4.66715  SlogP: -1.70382  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.12847  Sterimol/B1: 2.20293  Sterimol/B2: 5.24936  Sterimol/B3: 6.24525
  Sterimol/B4: 8.12987  Sterimol/L: 16.7584 
 
 Surface and Volume Properties
  Accessible surface: 662.924  Positive charged surface: 323.983  Negative charged surface: 288.648  Volume: 382.125
  Hydrophobic surface: 299.044  Hydrophilic surface: 363.88
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 7  Acid groups: 2  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Parent related molecule:


MMs01726243
FDA-ZINC03830417