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CHEMBLOCK-ZINC04380900

 MMsINC code: MMs00549689
Type: Neutral
Formula: C16H20N2O4S
SMILES:   S(CCOC(=O)C=1C(NC(=O)NC=1C)c1cc(O)ccc1)CC
InChI:   InChI=1/C16H20N2O4S/c1-3-23-8-7-22-15(20)13-10(2)17-16(21)18-14(13)11-5-4-6-12(19)9-11/h4-6,9,14,19H,3,7-8H2,1-2H3,(H2,17,18,21)/t14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=39.1725 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 336.412 g/mol  logS: -3.4747  SlogP: 2.4119  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0760814  Sterimol/B1: 3.58205  Sterimol/B2: 3.73678  Sterimol/B3: 4.32882
  Sterimol/B4: 6.38558  Sterimol/L: 16.5857 
 
 Surface and Volume Properties
  Accessible surface: 565.063  Positive charged surface: 371.214  Negative charged surface: 193.849  Volume: 310
  Hydrophobic surface: 358.718  Hydrophilic surface: 206.345
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.