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ENAMINE-ZINC05937131

 MMsINC code: MMs01646117
Type: Neutral
Formula: C18H27NOS
SMILES:   S(CC(=O)NC1CCCC(C)C1C)c1ccc(cc1C)C
InChI:   InChI=1/C18H27NOS/c1-12-8-9-17(14(3)10-12)21-11-18(20)19-16-7-5-6-13(2)15(16)4/h8-10,13,15-16H,5-7,11H2,1-4H3,(H,19,20)/t13-,15-,16+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.6827 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 305.486 g/mol  logS: -5.40137  SlogP: 4.33644  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0348482  Sterimol/B1: 2.46362  Sterimol/B2: 3.1632  Sterimol/B3: 3.90976
  Sterimol/B4: 6.31745  Sterimol/L: 18.3631 
 
 Surface and Volume Properties
  Accessible surface: 585.204  Positive charged surface: 388.414  Negative charged surface: 196.789  Volume: 321.25
  Hydrophobic surface: 489.735  Hydrophilic surface: 95.469
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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.