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ENAMINE-ZINC03257207

 MMsINC code: MMs01334239
Type: Tautomer
Formula: C17H17N5S2
SMILES:   s1c2ncnc(SCc3nc4n(c3)C(=CC(=N4)C)C)c2c(C)c1C
InChI:   InChI=1/C17H17N5S2/c1-9-5-10(2)22-6-13(21-17(22)20-9)7-23-15-14-11(3)12(4)24-16(14)19-8-18-15/h5-6,8H,7H2,1-4H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.6634 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 355.49 g/mol  logS: -6.57055  SlogP: 5.03014  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0806176  Sterimol/B1: 2.36743  Sterimol/B2: 3.30386  Sterimol/B3: 6.32354
  Sterimol/B4: 7.07237  Sterimol/L: 17.4367 
 
 Surface and Volume Properties
  Accessible surface: 607.243  Positive charged surface: 358.804  Negative charged surface: 242.463  Volume: 325.375
  Hydrophobic surface: 447.483  Hydrophilic surface: 159.76
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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: 1  Oprea's lead like rule: 1
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Parent related molecule:


MMs01334238
ENAMINE-ZINC03257207