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CHEMBRIDGE-ZINC03683960

 MMsINC code: MMs00754499
Type: Neutral
Formula: C16H25NOS
SMILES:   S(CCCCCN1CCCCC1)c1ccc(O)cc1
InChI:   InChI=1/C16H25NOS/c18-15-7-9-16(10-8-15)19-14-6-2-5-13-17-11-3-1-4-12-17/h7-10,18H,1-6,11-14H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=30.5716 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 279.448 g/mol  logS: -3.30168  SlogP: 4.1405  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0209483  Sterimol/B1: 3.1021  Sterimol/B2: 3.16465  Sterimol/B3: 3.21838
  Sterimol/B4: 4.55619  Sterimol/L: 19.55 
 
 Surface and Volume Properties
  Accessible surface: 568.303  Positive charged surface: 412.594  Negative charged surface: 155.709  Volume: 295
  Hydrophobic surface: 481.81  Hydrophilic surface: 86.493
 
 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


MMs00754500
CHEMBRIDGE-ZINC03683960