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COMGENEX-ZINC04490464

 MMsINC code: MMs01141763
Type: Neutral
Formula: C18H29NO4S
SMILES:   S(Oc1ccc(cc1)CN(C(=O)CC(C)C)CC(C)C)(=O)(=O)CC
InChI:   InChI=1/C18H29NO4S/c1-6-24(21,22)23-17-9-7-16(8-10-17)13-19(12-15(4)5)18(20)11-14(2)3/h7-10,14-15H,6,11-13H2,1-5H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.3096 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 355.499 g/mol  logS: -3.99602  SlogP: 3.7122  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.06525  Sterimol/B1: 3.46949  Sterimol/B2: 3.62416  Sterimol/B3: 5.25398
  Sterimol/B4: 6.18744  Sterimol/L: 17.1308 
 
 Surface and Volume Properties
  Accessible surface: 625.106  Positive charged surface: 394.038  Negative charged surface: 231.068  Volume: 351.625
  Hydrophobic surface: 430.294  Hydrophilic surface: 194.812
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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: no related molecules available.