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CHEMBRIDGE-ZINC02880445

 MMsINC code: MMs00733493
Type: Neutral
Formula: C14H23NOS
SMILES:   S(CCCCN(CC)CC)c1ccc(O)cc1
InChI:   InChI=1/C14H23NOS/c1-3-15(4-2)11-5-6-12-17-14-9-7-13(16)8-10-14/h7-10,16H,3-6,11-12H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=36.3299 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 253.41 g/mol  logS: -3.00018  SlogP: 3.6063  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0401755  Sterimol/B1: 2.20755  Sterimol/B2: 2.40835  Sterimol/B3: 4.57648
  Sterimol/B4: 6.25976  Sterimol/L: 16.5561 
 
 Surface and Volume Properties
  Accessible surface: 545.519  Positive charged surface: 373.251  Negative charged surface: 172.268  Volume: 269.75
  Hydrophobic surface: 415.363  Hydrophilic surface: 130.156
 
 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


MMs00733494
CHEMBRIDGE-ZINC02880445