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ASINEX-ZINC00103229

 MMsINC code: MMs00075442
Type: Neutral
Formula: C12H18N2OS
SMILES:   s1ccnc1NC(=O)CCC1CCCCC1
InChI:   InChI=1/C12H18N2OS/c15-11(14-12-13-8-9-16-12)7-6-10-4-2-1-3-5-10/h8-10H,1-7H2,(H,13,14,15)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=22.5221 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 238.355 g/mol  logS: -4.25675  SlogP: 3.4421  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0391627  Sterimol/B1: 2.59836  Sterimol/B2: 2.79535  Sterimol/B3: 3.47219
  Sterimol/B4: 4.57682  Sterimol/L: 16.3911 
 
 Surface and Volume Properties
  Accessible surface: 475.043  Positive charged surface: 332.471  Negative charged surface: 142.572  Volume: 234
  Hydrophobic surface: 407.617  Hydrophilic surface: 67.426
 
 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.