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CHEMDIV-ZINC06802668

 MMsINC code: MMs01029752
Type: Neutral
Formula: C19H28N2OS
SMILES:   S1CCN(c2cc(ccc12)C(=O)NC1CCCC(C)C1C)CC
InChI:   InChI=1/C19H28N2OS/c1-4-21-10-11-23-18-9-8-15(12-17(18)21)19(22)20-16-7-5-6-13(2)14(16)3/h8-9,12-14,16H,4-7,10-11H2,1-3H3,(H,20,22)/t13-,14-,16+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=132.62 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 332.512 g/mol  logS: -5.144  SlogP: 4.1731  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0621293  Sterimol/B1: 2.49808  Sterimol/B2: 2.51113  Sterimol/B3: 5.46438
  Sterimol/B4: 6.74886  Sterimol/L: 17.1914 
 
 Surface and Volume Properties
  Accessible surface: 582.008  Positive charged surface: 401.878  Negative charged surface: 180.131  Volume: 336.875
  Hydrophobic surface: 433.833  Hydrophilic surface: 148.175
 
 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.