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NCID-ZINC01577294

 MMsINC code: MMs02235554
Type: Neutral
Formula: C8H12N2OS
SMILES:   s1cccc1CC(=O)NCCN
InChI:   InChI=1/C8H12N2OS/c9-3-4-10-8(11)6-7-2-1-5-12-7/h1-2,5H,3-4,6,9H2,(H,10,11)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=26.6005 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 184.263 g/mol  logS: -1.09051  SlogP: 0.36547  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0585899  Sterimol/B1: 2.56051  Sterimol/B2: 2.57686  Sterimol/B3: 3.76014
  Sterimol/B4: 4.46851  Sterimol/L: 13.9611 
 
 Surface and Volume Properties
  Accessible surface: 405.952  Positive charged surface: 264.889  Negative charged surface: 141.063  Volume: 176.625
  Hydrophobic surface: 294.645  Hydrophilic surface: 111.307
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs02235555
NCID-ZINC01577294