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CHEMDIV-ZINC06800314

 MMsINC code: MMs01028826
Type: Neutral
Formula: C19H25N3O4S
SMILES:   S1(=O)(=O)N=C(C=C(N1C)C(=O)N1C(CCCC1C)C)c1ccc(OC)cc1
InChI:   InChI=1/C19H25N3O4S/c1-13-6-5-7-14(2)22(13)19(23)18-12-17(20-27(24,25)21(18)3)15-8-10-16(26-4)11-9-15/h8-14H,5-7H2,1-4H3/t13-,14-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=139.226 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 391.492 g/mol  logS: -4.02626  SlogP: 2.3479  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.103313  Sterimol/B1: 2.37701  Sterimol/B2: 4.51338  Sterimol/B3: 5.78117
  Sterimol/B4: 7.23089  Sterimol/L: 15.6 
 
 Surface and Volume Properties
  Accessible surface: 609.559  Positive charged surface: 407.35  Negative charged surface: 202.209  Volume: 355.75
  Hydrophobic surface: 471.689  Hydrophilic surface: 137.87
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.