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CHEMDIV-ZINC06800280

 MMsINC code: MMs01028791
Type: Neutral
Formula: C15H19N3O3S
SMILES:   S1(=O)(=O)N=C(C=C(N1C)C(=O)NCCC)c1ccc(cc1)C
InChI:   InChI=1/C15H19N3O3S/c1-4-9-16-15(19)14-10-13(17-22(20,21)18(14)3)12-7-5-11(2)6-8-12/h5-8,10H,4,9H2,1-3H3,(H,16,19)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=42.1914 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 321.401 g/mol  logS: -3.6762  SlogP: 1.38442  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0335574  Sterimol/B1: 2.56692  Sterimol/B2: 3.24955  Sterimol/B3: 3.85
  Sterimol/B4: 9.63019  Sterimol/L: 15.4247 
 
 Surface and Volume Properties
  Accessible surface: 570.955  Positive charged surface: 345.158  Negative charged surface: 225.797  Volume: 294.875
  Hydrophobic surface: 423.286  Hydrophilic surface: 147.669
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.