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CHEMDIV-ZINC04598378

 MMsINC code: MMs00938951
Type: Neutral
Formula: C17H21N3O3S2
SMILES:   S1C2C(N=C1Nc1ccc(cc1)C(=O)N1CCCCC1)CS(=O)(=O)C2
InChI:   InChI=1/C17H21N3O3S2/c21-16(20-8-2-1-3-9-20)12-4-6-13(7-5-12)18-17-19-14-10-25(22,23)11-15(14)24-17/h4-7,14-15H,1-3,8-11H2,(H,18,19)/t14-,15-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.2613 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 379.505 g/mol  logS: -3.93272  SlogP: 1.993  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0407042  Sterimol/B1: 2.46475  Sterimol/B2: 2.72594  Sterimol/B3: 3.81036
  Sterimol/B4: 7.2004  Sterimol/L: 17.525 
 
 Surface and Volume Properties
  Accessible surface: 602.782  Positive charged surface: 371.267  Negative charged surface: 231.516  Volume: 329.5
  Hydrophobic surface: 422.309  Hydrophilic surface: 180.473
 
 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.