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NANOSIN-ZINC04745174

 MMsINC code: MMs02210849
Type: Neutral
Formula: C6H13N3OS
SMILES:   S=C(NCN1CCOCC1)N
InChI:   InChI=1/C6H13N3OS/c7-6(11)8-5-9-1-3-10-4-2-9/h1-5H2,(H3,7,8,11)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=18.9825 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 175.256 g/mol  logS: -0.64026  SlogP: -0.8907  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.132883  Sterimol/B1: 2.64992  Sterimol/B2: 3.20696  Sterimol/B3: 3.79502
  Sterimol/B4: 5.31008  Sterimol/L: 11.1132 
 
 Surface and Volume Properties
  Accessible surface: 354.514  Positive charged surface: 276.114  Negative charged surface: 78.3996  Volume: 162.875
  Hydrophobic surface: 184.306  Hydrophilic surface: 170.208
 
 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: no related molecules available.