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NCID-ZINC01596570

 MMsINC code: MMs02250527
Type: Neutral
Formula: C15H18N2OS
SMILES:   s1c(ccc1C)C(=O)C(CCC#N)(CCC#N)CC
InChI:   InChI=1/C15H18N2OS/c1-3-15(8-4-10-16,9-5-11-17)14(18)13-7-6-12(2)19-13/h6-7H,3-5,8-9H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.9569 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 274.388 g/mol  logS: -3.20544  SlogP: 4.24319  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.166531  Sterimol/B1: 2.26417  Sterimol/B2: 3.14811  Sterimol/B3: 4.62132
  Sterimol/B4: 9.21787  Sterimol/L: 14.9903 
 
 Surface and Volume Properties
  Accessible surface: 500.302  Positive charged surface: 268.429  Negative charged surface: 231.873  Volume: 272.5
  Hydrophobic surface: 301.001  Hydrophilic surface: 199.301
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.