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CHEMDIV-ZINC00852548

 MMsINC code: MMs00858960
Type: Neutral
Formula: C18H17N3O3S
SMILES:   S1(=O)(=O)N=C(N2CCN(CC2)C(=O)c2ccccc2)c2c1cccc2
InChI:   InChI=1/C18H17N3O3S/c22-18(14-6-2-1-3-7-14)21-12-10-20(11-13-21)17-15-8-4-5-9-16(15)25(23,24)19-17/h1-9H,10-13H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=115.647 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 355.418 g/mol  logS: -3.90456  SlogP: 1.5935  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0638081  Sterimol/B1: 3.21844  Sterimol/B2: 3.31334  Sterimol/B3: 4.13251
  Sterimol/B4: 6.38358  Sterimol/L: 15.4384 
 
 Surface and Volume Properties
  Accessible surface: 560.565  Positive charged surface: 305.892  Negative charged surface: 254.673  Volume: 314.375
  Hydrophobic surface: 413.234  Hydrophilic surface: 147.331
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.