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NCID-ZINC01689565

 MMsINC code: MMs02322035
Type: Neutral
Formula: C7H14N2OS
SMILES:   S(C(=O)N1CCN(CC1)C)C
InChI:   InChI=1/C7H14N2OS/c1-8-3-5-9(6-4-8)7(10)11-2/h3-6H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=25.691 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 174.268 g/mol  logS: -0.75169  SlogP: 0.7168  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0859224  Sterimol/B1: 2.56688  Sterimol/B2: 3.33466  Sterimol/B3: 3.77383
  Sterimol/B4: 4.10089  Sterimol/L: 12.3448 
 
 Surface and Volume Properties
  Accessible surface: 370.471  Positive charged surface: 288.947  Negative charged surface: 81.5243  Volume: 172.375
  Hydrophobic surface: 303.066  Hydrophilic surface: 67.405
 
 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


MMs02322036
NCID-ZINC01689565