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NCID-ZINC01579129

 MMsINC code: MMs02236986
Type: Neutral
Formula: C11H21N3OS
SMILES:   S(C(=O)C1CCCCC1)CCCNC(N)=N
InChI:   InChI=1/C11H21N3OS/c12-11(13)14-7-4-8-16-10(15)9-5-2-1-3-6-9/h9H,1-8H2,(H4,12,13,14)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-28.2027 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 243.375 g/mol  logS: -3.34656  SlogP: 1.69967  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0272861  Sterimol/B1: 2.52068  Sterimol/B2: 3.5259  Sterimol/B3: 3.54518
  Sterimol/B4: 3.80988  Sterimol/L: 17.2886 
 
 Surface and Volume Properties
  Accessible surface: 494.297  Positive charged surface: 370.239  Negative charged surface: 124.058  Volume: 242
  Hydrophobic surface: 297.646  Hydrophilic surface: 196.651
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 2  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


MMs02236987
NCID-ZINC01579129