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ASINEX-ZINC06681671

 MMsINC code: MMs00445145
Type: Neutral
Formula: C16H20N4O3S2
SMILES:   s1cc(S(=O)(=O)N2CCN(CC2)c2ncccc2)cc1C(=O)NCC
InChI:   InChI=1/C16H20N4O3S2/c1-2-17-16(21)14-11-13(12-24-14)25(22,23)20-9-7-19(8-10-20)15-5-3-4-6-18-15/h3-6,11-12H,2,7-10H2,1H3,(H,17,21)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.2449 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.493 g/mol  logS: -2.50216  SlogP: 1.4037  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0388615  Sterimol/B1: 2.51655  Sterimol/B2: 3.6476  Sterimol/B3: 5.4848
  Sterimol/B4: 5.80891  Sterimol/L: 20.4641 
 
 Surface and Volume Properties
  Accessible surface: 620.802  Positive charged surface: 389.906  Negative charged surface: 230.896  Volume: 332.875
  Hydrophobic surface: 474.329  Hydrophilic surface: 146.473
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.