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PUBCHEM-ZINC05945885

 MMsINC code: MMs03455888
Type: Neutral
Formula: C13H19N3O2S2
SMILES:   S(=O)(=O)(N)c1ccc(NC(=S)N2CCC(CC2)C)cc1
InChI:   InChI=1/C13H19N3O2S2/c1-10-6-8-16(9-7-10)13(19)15-11-2-4-12(5-3-11)20(14,17)18/h2-5,10H,6-9H2,1H3,(H,15,19)(H2,14,17,18)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=35.3666 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 313.446 g/mol  logS: -4.27176  SlogP: 1.7627  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.108151  Sterimol/B1: 2.52322  Sterimol/B2: 3.76517  Sterimol/B3: 4.08769
  Sterimol/B4: 7.44907  Sterimol/L: 15.3251 
 
 Surface and Volume Properties
  Accessible surface: 530.731  Positive charged surface: 314.859  Negative charged surface: 215.872  Volume: 281.375
  Hydrophobic surface: 298.907  Hydrophilic surface: 231.824
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs03455889
PUBCHEM-ZINC05945885