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PUBCHEM-ZINC05297540

 MMsINC code: MMs03235090
Type: Neutral
Formula: C10H16N2OS
SMILES:   s1ccnc1NC(=O)CCCCCC
InChI:   InChI=1/C10H16N2OS/c1-2-3-4-5-6-9(13)12-10-11-7-8-14-10/h7-8H,2-6H2,1H3,(H,11,12,13)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=14.9952 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 212.317 g/mol  logS: -3.32835  SlogP: 3.052  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0186544  Sterimol/B1: 2.37524  Sterimol/B2: 2.37595  Sterimol/B3: 2.9545
  Sterimol/B4: 3.86951  Sterimol/L: 16.9522 
 
 Surface and Volume Properties
  Accessible surface: 455.991  Positive charged surface: 324.813  Negative charged surface: 131.178  Volume: 213.25
  Hydrophobic surface: 358.138  Hydrophilic surface: 97.853
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.