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ASINEX-ZINC06680423

 MMsINC code: MMs00444235
Type: Neutral
Formula: C12H20N2O3S2
SMILES:   s1cc(S(=O)(=O)N(CC)CC)cc1C(=O)NCCC
InChI:   InChI=1/C12H20N2O3S2/c1-4-7-13-12(15)11-8-10(9-18-11)19(16,17)14(5-2)6-3/h8-9H,4-7H2,1-3H3,(H,13,15)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=8.33284 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 304.435 g/mol  logS: -2.43464  SlogP: 1.9184  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0499251  Sterimol/B1: 2.91725  Sterimol/B2: 4.42013  Sterimol/B3: 4.63527
  Sterimol/B4: 4.67964  Sterimol/L: 17.229 
 
 Surface and Volume Properties
  Accessible surface: 535.493  Positive charged surface: 320.64  Negative charged surface: 214.853  Volume: 278.875
  Hydrophobic surface: 370.207  Hydrophilic surface: 165.286
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.