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ASINEX-ZINC00856947

 MMsINC code: MMs00195591
Type: Neutral
Formula: C16H20N4O3S2
SMILES:   S(C(CC)C(=O)Nc1ccc(S(=O)(=O)N)cc1)c1nc(cc(n1)C)C
InChI:   InChI=1/C16H20N4O3S2/c1-4-14(24-16-18-10(2)9-11(3)19-16)15(21)20-12-5-7-13(8-6-12)25(17,22)23/h5-9,14H,4H2,1-3H3,(H,20,21)(H2,17,22,23)/t14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=33.09 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.493 g/mol  logS: -5.28968  SlogP: 2.25024  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.127821  Sterimol/B1: 2.54379  Sterimol/B2: 4.30981  Sterimol/B3: 4.35037
  Sterimol/B4: 9.85371  Sterimol/L: 16.7707 
 
 Surface and Volume Properties
  Accessible surface: 626.95  Positive charged surface: 357.941  Negative charged surface: 269.009  Volume: 334.625
  Hydrophobic surface: 402.207  Hydrophilic surface: 224.743
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs00195592
ASINEX-ZINC00856947