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CHEMDIV-ZINC06739099

 MMsINC code: MMs01007483
Type: Neutral
Formula: C17H23N3O3S2
SMILES:   S1C2C(N=C1Nc1cc(ccc1)C(=O)N(CCCC)C)CS(=O)(=O)C2
InChI:   InChI=1/C17H23N3O3S2/c1-3-4-8-20(2)16(21)12-6-5-7-13(9-12)18-17-19-14-10-25(22,23)11-15(14)24-17/h5-7,9,14-15H,3-4,8,10-11H2,1-2H3,(H,18,19)/t14-,15+/m1/s1

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Potential Energy
Epot(MMFF94)=83.7169 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.521 g/mol  logS: -4.22277  SlogP: 2.239  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0613558  Sterimol/B1: 2.10186  Sterimol/B2: 3.69731  Sterimol/B3: 3.93039
  Sterimol/B4: 10.0921  Sterimol/L: 15.9459 
 
 Surface and Volume Properties
  Accessible surface: 632.009  Positive charged surface: 404.982  Negative charged surface: 227.027  Volume: 342.125
  Hydrophobic surface: 441.981  Hydrophilic surface: 190.028
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.