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NCID-ZINC01675982

 MMsINC code: MMs02311267
Type: Neutral
Formula: C6H9N3S
SMILES:   S(CC)c1nc(ncc1)N
InChI:   InChI=1/C6H9N3S/c1-2-10-5-3-4-8-6(7)9-5/h3-4H,2H2,1H3,(H2,7,8,9)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-25.2647 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 155.225 g/mol  logS: -2.27023  SlogP: 1.1708  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0247182  Sterimol/B1: 2.3752  Sterimol/B2: 2.37552  Sterimol/B3: 4.11153
  Sterimol/B4: 4.36882  Sterimol/L: 10.6531 
 
 Surface and Volume Properties
  Accessible surface: 346.453  Positive charged surface: 244.542  Negative charged surface: 101.911  Volume: 148.5
  Hydrophobic surface: 181.131  Hydrophilic surface: 165.322
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: no related molecules available.