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NCID-ZINC01734869

 MMsINC code: MMs02357104
Type: Neutral
Formula: C7H12N2OS
SMILES:   S(CC(=O)N(CC)CC)C#N
InChI:   InChI=1/C7H12N2OS/c1-3-9(4-2)7(10)5-11-6-8/h3-5H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=17.0363 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 172.252 g/mol  logS: -1.73675  SlogP: 1.06908  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.122702  Sterimol/B1: 2.42121  Sterimol/B2: 2.58097  Sterimol/B3: 3.4894
  Sterimol/B4: 6.03647  Sterimol/L: 12.5568 
 
 Surface and Volume Properties
  Accessible surface: 377.305  Positive charged surface: 223.239  Negative charged surface: 154.065  Volume: 172.125
  Hydrophobic surface: 180.329  Hydrophilic surface: 196.976
 
 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: no related molecules available.