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ANALYTICONDISCOVERY-ZINC08299664

 MMsINC code: MMs00041062
Type: Neutral
Formula: C13H18N2O5S2
SMILES:   s1cccc1S(=O)(=O)NC1CC(N(CC1)C(=O)C)C(OC)=O
InChI:   InChI=1/C13H18N2O5S2/c1-9(16)15-6-5-10(8-11(15)13(17)20-2)14-22(18,19)12-4-3-7-21-12/h3-4,7,10-11,14H,5-6,8H2,1-2H3/t10-,11-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.2602 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 346.428 g/mol  logS: -2.22236  SlogP: 0.5789  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.10034  Sterimol/B1: 2.3893  Sterimol/B2: 3.39924  Sterimol/B3: 4.55809
  Sterimol/B4: 7.98922  Sterimol/L: 14.244 
 
 Surface and Volume Properties
  Accessible surface: 540.021  Positive charged surface: 312.015  Negative charged surface: 228.006  Volume: 292
  Hydrophobic surface: 421.457  Hydrophilic surface: 118.564
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.