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ASINEX-ZINC00285412

 MMsINC code: MMs00108732
Type: Neutral
Formula: C14H18N2O3S2
SMILES:   s1c2cc(S(=O)(=O)C)ccc2nc1NC(=O)C(CCC)C
InChI:   InChI=1/C14H18N2O3S2/c1-4-5-9(2)13(17)16-14-15-11-7-6-10(21(3,18)19)8-12(11)20-14/h6-9H,4-5H2,1-3H3,(H,15,16,17)/t9-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.1004 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 326.441 g/mol  logS: -4.45585  SlogP: 3.0745  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0274907  Sterimol/B1: 2.26991  Sterimol/B2: 3.11267  Sterimol/B3: 3.43138
  Sterimol/B4: 5.99057  Sterimol/L: 18.8823 
 
 Surface and Volume Properties
  Accessible surface: 562.452  Positive charged surface: 315.241  Negative charged surface: 247.211  Volume: 289
  Hydrophobic surface: 387.99  Hydrophilic surface: 174.462
 
 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.