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CHEMDIV-ZINC06800308

 MMsINC code: MMs01028821
Type: Neutral
Formula: C18H23N3O4S
SMILES:   S1(=O)(=O)N=C(C=C(N1C)C(=O)N1CCC(CC1)C)c1ccc(OC)cc1
InChI:   InChI=1/C18H23N3O4S/c1-13-8-10-21(11-9-13)18(22)17-12-16(19-26(23,24)20(17)2)14-4-6-15(25-3)7-5-14/h4-7,12-13H,8-11H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.7131 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 377.465 g/mol  logS: -3.88706  SlogP: 1.8169  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0962373  Sterimol/B1: 2.07004  Sterimol/B2: 3.14196  Sterimol/B3: 5.20367
  Sterimol/B4: 9.84795  Sterimol/L: 15.7112 
 
 Surface and Volume Properties
  Accessible surface: 613.695  Positive charged surface: 413.684  Negative charged surface: 200.012  Volume: 344.5
  Hydrophobic surface: 477.422  Hydrophilic surface: 136.273
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  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.