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IFLAB-ZINC04569398

 MMsINC code: MMs02059757
Type: Neutral
Formula: C19H29N3O5S
SMILES:   S(=O)(=O)(N1CCCC1CNC(=O)C(=O)NCCC(C)C)c1ccc(OC)cc1
InChI:   InChI=1/C19H29N3O5S/c1-14(2)10-11-20-18(23)19(24)21-13-15-5-4-12-22(15)28(25,26)17-8-6-16(27-3)7-9-17/h6-9,14-15H,4-5,10-13H2,1-3H3,(H,20,23)(H,21,24)/t15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.5145 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.523 g/mol  logS: -3.80576  SlogP: 1.1268  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0423485  Sterimol/B1: 2.8325  Sterimol/B2: 5.15525  Sterimol/B3: 6.36482
  Sterimol/B4: 7.56168  Sterimol/L: 18.2281 
 
 Surface and Volume Properties
  Accessible surface: 705.464  Positive charged surface: 488.429  Negative charged surface: 217.036  Volume: 386.125
  Hydrophobic surface: 502.888  Hydrophilic surface: 202.576
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.