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PUBCHEM-ZINC05458464

 MMsINC code: MMs03275793
Type: Neutral
Formula: C9H14N2OS
SMILES:   s1cc(nc1NC(=O)CCCC)C
InChI:   InChI=1/C9H14N2OS/c1-3-4-5-8(12)11-9-10-7(2)6-13-9/h6H,3-5H2,1-2H3,(H,10,11,12)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=16.9882 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 198.29 g/mol  logS: -2.6113  SlogP: 2.58022  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0187745  Sterimol/B1: 2.3753  Sterimol/B2: 2.51337  Sterimol/B3: 3.236
  Sterimol/B4: 3.58629  Sterimol/L: 15.5252 
 
 Surface and Volume Properties
  Accessible surface: 425.64  Positive charged surface: 279.311  Negative charged surface: 146.33  Volume: 192.875
  Hydrophobic surface: 331.467  Hydrophilic surface: 94.173
 
 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.