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MAYBRIDGE-ZINC01034455

 MMsINC code: MMs02150829
Type: Neutral
Formula: C12H18N2O3S2
SMILES:   s1c(C)c(S(=O)(=O)NC2CCCCNC2=O)cc1C
InChI:   InChI=1/C12H18N2O3S2/c1-8-7-11(9(2)18-8)19(16,17)14-10-5-3-4-6-13-12(10)15/h7,10,14H,3-6H2,1-2H3,(H,13,15)/t10-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.645 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 302.419 g/mol  logS: -2.43011  SlogP: 1.31194  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.201052  Sterimol/B1: 2.99189  Sterimol/B2: 3.23788  Sterimol/B3: 5.5317
  Sterimol/B4: 5.53576  Sterimol/L: 13.1237 
 
 Surface and Volume Properties
  Accessible surface: 462.074  Positive charged surface: 262.509  Negative charged surface: 199.565  Volume: 260.75
  Hydrophobic surface: 348.686  Hydrophilic surface: 113.388
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.