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ASINEX-ZINC06680004

 MMsINC code: MMs00443925
Type: Neutral
Formula: C10H16N2O3S2
SMILES:   s1c(C)c(S(=O)(=O)NCCC)cc1C(=O)NC
InChI:   InChI=1/C10H16N2O3S2/c1-4-5-12-17(14,15)9-6-8(10(13)11-3)16-7(9)2/h6,12H,4-5H2,1-3H3,(H,11,13)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=1.13913 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 276.381 g/mol  logS: -2.01803  SlogP: 1.10442  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.106333  Sterimol/B1: 2.10006  Sterimol/B2: 2.967  Sterimol/B3: 5.19436
  Sterimol/B4: 7.67801  Sterimol/L: 14.3526 
 
 Surface and Volume Properties
  Accessible surface: 487.463  Positive charged surface: 299.034  Negative charged surface: 188.429  Volume: 242
  Hydrophobic surface: 336.081  Hydrophilic surface: 151.382
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.