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ASINEX-ZINC01737510

MMsINC code: MMs00255971

Type: Neutral
Formula: C4H12N2S
SMILES:   S(CCN)CCN
InChI:   InChI=1/C4H12N2S/c5-1-3-7-4-2-6/h1-6H2

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Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=12.8067 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 120.22 g/mol  logS: 0.03486  SlogP: -0.363  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.045496  Sterimol/B1: 2.3752  Sterimol/B2: 2.50214  Sterimol/B3: 2.58736
  Sterimol/B4: 2.92842  Sterimol/L: 12.0788 
 
 Surface and Volume Properties
  Accessible surface: 329.158  Positive charged surface: 267.653  Negative charged surface: 61.506  Volume: 127.125
  Hydrophobic surface: 161.746  Hydrophilic surface: 167.412
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs00255972
ASINEX-ZINC01737510