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IFLAB-ZINC04504851

MMsINC code: MMs02056444

Type: Neutral
Formula: C13H18N2O5S2
SMILES:   S(=O)(=O)(N(C)C)c1ccc(cc1)C(=O)NC1CCS(=O)(=O)C1
InChI:   InChI=1/C13H18N2O5S2/c1-15(2)22(19,20)12-5-3-10(4-6-12)13(16)14-11-7-8-21(17,18)9-11/h3-6,11H,7-9H2,1-2H3,(H,14,16)/t11-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=36.6735 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 346.428 g/mol  logS: -1.90635  SlogP: -0.1462  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0672591  Sterimol/B1: 2.14129  Sterimol/B2: 3.21148  Sterimol/B3: 4.56645
  Sterimol/B4: 5.99907  Sterimol/L: 16.4999 
 
 Surface and Volume Properties
  Accessible surface: 553.392  Positive charged surface: 324.659  Negative charged surface: 228.733  Volume: 290.5
  Hydrophobic surface: 385.028  Hydrophilic surface: 168.364
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.