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ENAMINE-ZINC03554388

 MMsINC code: MMs01505591
Type: Neutral
Formula: C15H19N3O3S
SMILES:   S1(=O)(=O)N=C(NC(C(=O)N2CCCCC2)C)c2c1cccc2
InChI:   InChI=1/C15H19N3O3S/c1-11(15(19)18-9-5-2-6-10-18)16-14-12-7-3-4-8-13(12)22(20,21)17-14/h3-4,7-8,11H,2,5-6,9-10H2,1H3,(H,16,17)/t11-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.6242 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 321.401 g/mol  logS: -3.17517  SlogP: 1.1261  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.098785  Sterimol/B1: 2.20808  Sterimol/B2: 4.10454  Sterimol/B3: 5.1712
  Sterimol/B4: 5.99414  Sterimol/L: 15.5835 
 
 Surface and Volume Properties
  Accessible surface: 546.426  Positive charged surface: 319.809  Negative charged surface: 226.618  Volume: 287.875
  Hydrophobic surface: 398.756  Hydrophilic surface: 147.67
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.