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ALFAAESAR-ZINC01737392

 MMsINC code: MMs00022119
Type: Neutral
Formula: C5H12N2S
SMILES:   S=C(NCCCC)N
InChI:   InChI=1/C5H12N2S/c1-2-3-4-7-5(6)8/h2-4H2,1H3,(H3,6,7,8)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-13.8088 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 132.231 g/mol  logS: -1.78959  SlogP: 0.6197  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0445782  Sterimol/B1: 2.37533  Sterimol/B2: 2.37589  Sterimol/B3: 2.41384
  Sterimol/B4: 4.67085  Sterimol/L: 11.8332 
 
 Surface and Volume Properties
  Accessible surface: 336.193  Positive charged surface: 228.133  Negative charged surface: 108.06  Volume: 138.75
  Hydrophobic surface: 156.994  Hydrophilic surface: 179.199
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  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.