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PUBCHEM-ZINC03874369

 MMsINC code: MMs03082325
Type: Neutral
Formula: C13H21N3O3S
SMILES:   S(=O)(=O)(NC(CCCCN)C(=O)N)c1ccc(cc1)C
InChI:   InChI=1/C13H21N3O3S/c1-10-5-7-11(8-6-10)20(18,19)16-12(13(15)17)4-2-3-9-14/h5-8,12,16H,2-4,9,14H2,1H3,(H2,15,17)/t12-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=20.2246 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 299.395 g/mol  logS: -2.27201  SlogP: 0.25622  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.223099  Sterimol/B1: 2.58816  Sterimol/B2: 5.8097  Sterimol/B3: 6.01508
  Sterimol/B4: 6.33777  Sterimol/L: 12.4773 
 
 Surface and Volume Properties
  Accessible surface: 530.85  Positive charged surface: 344.572  Negative charged surface: 186.278  Volume: 280.625
  Hydrophobic surface: 294.44  Hydrophilic surface: 236.41
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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


MMs03082326
PUBCHEM-ZINC03874369