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PUBCHEM-ZINC06928688

 MMsINC code: MMs03904673
Type: Neutral
Formula: C19H23N5O2S2
SMILES:   s1cc(nc1C(N)CCSC)C(=O)NC(Cc1c2c([nH]c1)cccc2)C(=O)N
InChI:   InChI=1/C19H23N5O2S2/c1-27-7-6-13(20)19-24-16(10-28-19)18(26)23-15(17(21)25)8-11-9-22-14-5-3-2-4-12(11)14/h2-5,9-10,13,15,22H,6-8,20H2,1H3,(H2,21,25)(H,23,26)/t13-,15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.2667 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.558 g/mol  logS: -3.64178  SlogP: 2.29917  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.131955  Sterimol/B1: 2.3363  Sterimol/B2: 5.43583  Sterimol/B3: 6.69616
  Sterimol/B4: 7.28602  Sterimol/L: 17.2505 
 
 Surface and Volume Properties
  Accessible surface: 672.067  Positive charged surface: 386.911  Negative charged surface: 282.563  Volume: 380.25
  Hydrophobic surface: 412.348  Hydrophilic surface: 259.719
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.