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NCID-ZINC04582534

 MMsINC code: MMs02391880
Type: Neutral
Formula: C14H26N4O2S2
SMILES:   S=C(NCCN1CCOCC1)C(=S)NCCN1CCOCC1
InChI:   InChI=1/C14H26N4O2S2/c21-13(15-1-3-17-5-9-19-10-6-17)14(22)16-2-4-18-7-11-20-12-8-18/h1-12H2,(H,15,21)(H,16,22)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=119.57 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 346.52 g/mol  logS: -2.78434  SlogP: -0.5152  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0179707  Sterimol/B1: 2.8593  Sterimol/B2: 3.34025  Sterimol/B3: 3.34178
  Sterimol/B4: 5.36318  Sterimol/L: 20.3851 
 
 Surface and Volume Properties
  Accessible surface: 627.487  Positive charged surface: 480.712  Negative charged surface: 146.775  Volume: 331
  Hydrophobic surface: 451.211  Hydrophilic surface: 176.276
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  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


MMs02391881
NCID-ZINC04582534