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ENAMINE-ZINC03395027

 MMsINC code: MMs01416309
Type: Neutral
Formula: C7H10N2S
SMILES:   s1ccnc1N1CCCC1
InChI:   InChI=1/C7H10N2S/c1-2-5-9(4-1)7-8-3-6-10-7/h3,6H,1-2,4-5H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.4674 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 154.237 g/mol  logS: -1.33604  SlogP: 1.7433  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.088472  Sterimol/B1: 2.55369  Sterimol/B2: 2.62398  Sterimol/B3: 3.28477
  Sterimol/B4: 4.40953  Sterimol/L: 10.4855 
 
 Surface and Volume Properties
  Accessible surface: 334.087  Positive charged surface: 232.805  Negative charged surface: 101.282  Volume: 149.375
  Hydrophobic surface: 302.991  Hydrophilic surface: 31.096
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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.