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ASINEX-ZINC04520356

 MMsINC code: MMs00348185
Type: Neutral
Formula: C14H21N3O3S
SMILES:   S(=O)(=O)(NC(C)C)c1cc2N(CC)C(=O)N(c2cc1)CC
InChI:   InChI=1/C14H21N3O3S/c1-5-16-12-8-7-11(21(19,20)15-10(3)4)9-13(12)17(6-2)14(16)18/h7-10,15H,5-6H2,1-4H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=12.0141 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 311.406 g/mol  logS: -2.54139  SlogP: 2.1595  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.114393  Sterimol/B1: 3.40596  Sterimol/B2: 3.9652  Sterimol/B3: 4.13383
  Sterimol/B4: 7.39001  Sterimol/L: 14.5808 
 
 Surface and Volume Properties
  Accessible surface: 539.509  Positive charged surface: 342.299  Negative charged surface: 197.21  Volume: 290.875
  Hydrophobic surface: 343.966  Hydrophilic surface: 195.543
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.