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ASINEX-ZINC06680024

 MMsINC code: MMs00443942
Type: Neutral
Formula: C9H14N2O3S2
SMILES:   s1c(C)c(S(=O)(=O)NCC)cc1C(=O)NC
InChI:   InChI=1/C9H14N2O3S2/c1-4-11-16(13,14)8-5-7(9(12)10-3)15-6(8)2/h5,11H,4H2,1-3H3,(H,10,12)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=1.2122 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 262.354 g/mol  logS: -1.81626  SlogP: 0.71432  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.102468  Sterimol/B1: 2.19116  Sterimol/B2: 2.42589  Sterimol/B3: 5.25179
  Sterimol/B4: 6.56703  Sterimol/L: 14.0436 
 
 Surface and Volume Properties
  Accessible surface: 459.841  Positive charged surface: 275.612  Negative charged surface: 184.229  Volume: 222.5
  Hydrophobic surface: 308.604  Hydrophilic surface: 151.237
 
 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.