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CHEMBLOCK-ZINC04754167

 MMsINC code: MMs00577552
Type: Neutral
Formula: C16H15N3O4S2
SMILES:   s1nc2c(n1)ccc(C)c2S(=O)(=O)Nc1ccc(cc1)C(OCC)=O
InChI:   InChI=1/C16H15N3O4S2/c1-3-23-16(20)11-5-7-12(8-6-11)19-25(21,22)15-10(2)4-9-13-14(15)18-24-17-13/h4-9,19H,3H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.2227 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 377.445 g/mol  logS: -4.42588  SlogP: 2.97722  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.106666  Sterimol/B1: 3.2448  Sterimol/B2: 3.73023  Sterimol/B3: 6.01816
  Sterimol/B4: 7.11506  Sterimol/L: 15.2848 
 
 Surface and Volume Properties
  Accessible surface: 577.857  Positive charged surface: 352.415  Negative charged surface: 225.442  Volume: 314
  Hydrophobic surface: 347.319  Hydrophilic surface: 230.538
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.