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CHEMBLOCK-ZINC03895614

 MMsINC code: MMs00540804
Type: Neutral
Formula: C14H19NOS
SMILES:   S(C(C(=O)C12CC3CC(C1)CC(C2)C3)C)C#N
InChI:   InChI=1/C14H19NOS/c1-9(17-8-15)13(16)14-5-10-2-11(6-14)4-12(3-10)7-14/h9-12H,2-7H2,1H3/t9-,10-,11+,12-,14-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.1562 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 249.378 g/mol  logS: -5.07218  SlogP: 3.37468  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.24089  Sterimol/B1: 2.70094  Sterimol/B2: 3.84125  Sterimol/B3: 4.14802
  Sterimol/B4: 4.95319  Sterimol/L: 13.0694 
 
 Surface and Volume Properties
  Accessible surface: 436.02  Positive charged surface: 276.823  Negative charged surface: 159.197  Volume: 241.75
  Hydrophobic surface: 282.429  Hydrophilic surface: 153.591
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.