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PUBCHEM-ZINC06691906

 MMsINC code: MMs03839462
Type: Neutral
Formula: C13H24N4O2S
SMILES:   S1CC2NC(=O)NC2C1CCCCC(=O)NCCCN
InChI:   InChI=1/C13H24N4O2S/c14-6-3-7-15-11(18)5-2-1-4-10-12-9(8-20-10)16-13(19)17-12/h9-10,12H,1-8,14H2,(H,15,18)(H2,16,17,19)/t9-,10+,12-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=13.6899 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 300.427 g/mol  logS: -1.44682  SlogP: 0.1772  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0264919  Sterimol/B1: 2.26919  Sterimol/B2: 3.1004  Sterimol/B3: 3.21033
  Sterimol/B4: 5.64734  Sterimol/L: 20.191 
 
 Surface and Volume Properties
  Accessible surface: 580.468  Positive charged surface: 448.732  Negative charged surface: 131.735  Volume: 289
  Hydrophobic surface: 319.094  Hydrophilic surface: 261.374
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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


MMs03839463
PUBCHEM-ZINC06691906