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FDA-ZINC03830419

 MMsINC code: MMs01726247
Type: Neutral
Formula: C15H17N7O5S3
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)/t13-,15-/m1/s1

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Drug Similarity  
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Potential Energy
Epot(MMFF94)=133.845 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 471.543 g/mol  logS: -4.4067  SlogP: -0.369116  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0674099  Sterimol/B1: 3.75371  Sterimol/B2: 4.7169  Sterimol/B3: 4.88771
  Sterimol/B4: 9.36582  Sterimol/L: 18.3166 
 
 Surface and Volume Properties
  Accessible surface: 694.962  Positive charged surface: 406.568  Negative charged surface: 243.799  Volume: 377.25
  Hydrophobic surface: 327.943  Hydrophilic surface: 367.019
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 9  Acid groups: 0  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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Ions/Tautomers related molecules


MMs01726248
FDA-ZINC03830419