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CHEMBLOCK-ZINC00040468

 MMsINC code: MMs00488056
Type: Neutral
Formula: C11H16N2OS
SMILES:   s1ccnc1NC(=O)CCC1CCCC1
InChI:   InChI=1/C11H16N2OS/c14-10(13-11-12-7-8-15-11)6-5-9-3-1-2-4-9/h7-9H,1-6H2,(H,12,13,14)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=26.0189 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 224.328 g/mol  logS: -3.74153  SlogP: 3.052  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0468313  Sterimol/B1: 2.49335  Sterimol/B2: 2.74431  Sterimol/B3: 3.51517
  Sterimol/B4: 4.64275  Sterimol/L: 15.5989 
 
 Surface and Volume Properties
  Accessible surface: 456.886  Positive charged surface: 315.225  Negative charged surface: 141.661  Volume: 220.5
  Hydrophobic surface: 389.46  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.