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COMGENEX-ZINC06773411

 MMsINC code: MMs01205319
Type: Neutral
Formula: C18H24N2O3S
SMILES:   s1cccc1C(=O)N1C(COC12CCC(CC2)C)C(=O)NC1CC1
InChI:   InChI=1/C18H24N2O3S/c1-12-6-8-18(9-7-12)20(17(22)15-3-2-10-24-15)14(11-23-18)16(21)19-13-4-5-13/h2-3,10,12-14H,4-9,11H2,1H3,(H,19,21)/t12-,14-,18-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=227.448 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 348.467 g/mol  logS: -4.29044  SlogP: 2.7741  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.102118  Sterimol/B1: 3.36178  Sterimol/B2: 4.21963  Sterimol/B3: 4.22586
  Sterimol/B4: 6.62159  Sterimol/L: 14.4101 
 
 Surface and Volume Properties
  Accessible surface: 538.617  Positive charged surface: 366.86  Negative charged surface: 171.757  Volume: 325.875
  Hydrophobic surface: 447.657  Hydrophilic surface: 90.96
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.