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ENAMINE-ZINC06879286

 MMsINC code: MMs01708296
Type: Neutral
Formula: C19H25N3O3S
SMILES:   S1(=O)(=O)N=C(N2CC(CCC2)C(=O)N2CCC(CC2)C)c2c1cccc2
InChI:   InChI=1/C19H25N3O3S/c1-14-8-11-21(12-9-14)19(23)15-5-4-10-22(13-15)18-16-6-2-3-7-17(16)26(24,25)20-18/h2-3,6-7,14-15H,4-5,8-13H2,1H3/t15-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.0263 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 375.493 g/mol  logS: -3.56605  SlogP: 2.106  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.134647  Sterimol/B1: 2.41367  Sterimol/B2: 3.88514  Sterimol/B3: 5.56755
  Sterimol/B4: 6.89398  Sterimol/L: 16.3567 
 
 Surface and Volume Properties
  Accessible surface: 602.703  Positive charged surface: 386.086  Negative charged surface: 216.617  Volume: 348.375
  Hydrophobic surface: 446.144  Hydrophilic surface: 156.559
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.