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ENAMINE-ZINC03887538

 MMsINC code: MMs01528674
Type: Neutral
Formula: C16H20N2OS
SMILES:   SC1=Nc2c(cccc2)C(=O)N1C1CCCC(C)C1C
InChI:   InChI=1/C16H20N2OS/c1-10-6-5-9-14(11(10)2)18-15(19)12-7-3-4-8-13(12)17-16(18)20/h3-4,7-8,10-11,14H,5-6,9H2,1-2H3,(H,17,20)/t10-,11+,14+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.2911 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 288.415 g/mol  logS: -5.31801  SlogP: 3.8844  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.178928  Sterimol/B1: 2.70131  Sterimol/B2: 3.32834  Sterimol/B3: 6.03876
  Sterimol/B4: 6.36602  Sterimol/L: 14.2814 
 
 Surface and Volume Properties
  Accessible surface: 495.121  Positive charged surface: 307.483  Negative charged surface: 187.638  Volume: 281
  Hydrophobic surface: 389.112  Hydrophilic surface: 106.009
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.