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CHEMDIV-ZINC06800400

 MMsINC code: MMs01028916
Type: Neutral
Formula: C13H17N3O3S2
SMILES:   s1cccc1C1=NS(=O)(=O)N(C)C(=C1)C(=O)NC(CC)C
InChI:   InChI=1/C13H17N3O3S2/c1-4-9(2)14-13(17)11-8-10(12-6-5-7-20-12)15-21(18,19)16(11)3/h5-9H,4H2,1-3H3,(H,14,17)/t9-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=17.8318 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 327.429 g/mol  logS: -3.33616  SlogP: 1.526  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.104172  Sterimol/B1: 2.18617  Sterimol/B2: 3.64468  Sterimol/B3: 5.36513
  Sterimol/B4: 7.74814  Sterimol/L: 14.0357 
 
 Surface and Volume Properties
  Accessible surface: 544.781  Positive charged surface: 294.396  Negative charged surface: 250.385  Volume: 286
  Hydrophobic surface: 388.4  Hydrophilic surface: 156.381
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.