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PUBCHEM-ZINC02680019

 MMsINC code: MMs02909520
Type: Neutral
Formula: C5H10N2S
SMILES:   S(CCN(C)C)C#N
InChI:   InChI=1/C5H10N2S/c1-7(2)3-4-8-5-6/h3-4H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=18.4045 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 130.215 g/mol  logS: -0.91364  SlogP: 0.762284  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0816565  Sterimol/B1: 2.47807  Sterimol/B2: 2.57939  Sterimol/B3: 3.08947
  Sterimol/B4: 4.09995  Sterimol/L: 11.5989 
 
 Surface and Volume Properties
  Accessible surface: 327.182  Positive charged surface: 234.342  Negative charged surface: 92.8396  Volume: 133.25
  Hydrophobic surface: 198.317  Hydrophilic surface: 128.865
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs02909521
PUBCHEM-ZINC02680019