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CHEMDIV-ZINC06800396

 MMsINC code: MMs01028912
Type: Neutral
Formula: C15H19N3O3S2
SMILES:   s1cccc1C1=NS(=O)(=O)N(C)C(=C1)C(=O)NC1CCCCC1
InChI:   InChI=1/C15H19N3O3S2/c1-18-13(15(19)16-11-6-3-2-4-7-11)10-12(17-23(18,20)21)14-8-5-9-22-14/h5,8-11H,2-4,6-7H2,1H3,(H,16,19)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=20.0111 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 353.467 g/mol  logS: -3.95111  SlogP: 2.0602  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0653585  Sterimol/B1: 2.09015  Sterimol/B2: 2.96952  Sterimol/B3: 4.59797
  Sterimol/B4: 9.76168  Sterimol/L: 15.7009 
 
 Surface and Volume Properties
  Accessible surface: 573.331  Positive charged surface: 332.14  Negative charged surface: 241.191  Volume: 306.875
  Hydrophobic surface: 454.337  Hydrophilic surface: 118.994
 
 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.