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IFLAB-ZINC04554153

 MMsINC code: MMs02059014
Type: Neutral
Formula: C19H29N3O4S
SMILES:   S(=O)(=O)(N1CCCCC1CCNC(=O)C(=O)NC(C)C)c1ccc(cc1)C
InChI:   InChI=1/C19H29N3O4S/c1-14(2)21-19(24)18(23)20-12-11-16-6-4-5-13-22(16)27(25,26)17-9-7-15(3)8-10-17/h7-10,14,16H,4-6,11-13H2,1-3H3,(H,20,23)(H,21,24)/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.3893 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.524 g/mol  logS: -3.72784  SlogP: 1.56912  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0826977  Sterimol/B1: 2.32106  Sterimol/B2: 3.11166  Sterimol/B3: 5.60288
  Sterimol/B4: 10.1572  Sterimol/L: 16.7565 
 
 Surface and Volume Properties
  Accessible surface: 667.79  Positive charged surface: 436.597  Negative charged surface: 231.193  Volume: 374.625
  Hydrophobic surface: 480.773  Hydrophilic surface: 187.017
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.