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NCID-ZINC01596561

 MMsINC code: MMs02250520
Type: Neutral
Formula: C16H17N3OS
SMILES:   s1c(ccc1C)C(=O)C(CCC#N)(CCC#N)CCC#N
InChI:   InChI=1/C16H17N3OS/c1-13-5-6-14(21-13)15(20)16(7-2-10-17,8-3-11-18)9-4-12-19/h5-6H,2-4,7-9H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.2762 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 299.398 g/mol  logS: -2.82407  SlogP: 4.13697  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.177896  Sterimol/B1: 2.42344  Sterimol/B2: 5.33917  Sterimol/B3: 6.57182
  Sterimol/B4: 6.57346  Sterimol/L: 14.9799 
 
 Surface and Volume Properties
  Accessible surface: 532.209  Positive charged surface: 275.976  Negative charged surface: 256.233  Volume: 291
  Hydrophobic surface: 274.367  Hydrophilic surface: 257.842
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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.