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ENAMINE-ZINC03499386

 MMsINC code: MMs01475900
Type: Neutral
Formula: C19H25N3O3S
SMILES:   S(CC(=O)C=1C(=O)N(C)C(=O)N(CC(C)C)C=1N)c1ccc(cc1C)C
InChI:   InChI=1/C19H25N3O3S/c1-11(2)9-22-17(20)16(18(24)21(5)19(22)25)14(23)10-26-15-7-6-12(3)8-13(15)4/h6-8,11H,9-10,20H2,1-5H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.1226 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 375.493 g/mol  logS: -4.76901  SlogP: 2.68494  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0224021  Sterimol/B1: 3.08136  Sterimol/B2: 3.51778  Sterimol/B3: 3.97757
  Sterimol/B4: 6.35729  Sterimol/L: 19.0336 
 
 Surface and Volume Properties
  Accessible surface: 628.186  Positive charged surface: 427.136  Negative charged surface: 201.05  Volume: 357
  Hydrophobic surface: 462.903  Hydrophilic surface: 165.283
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.