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CHEMBRIDGE-ZINC01148584

 MMsINC code: MMs00671913
Type: Neutral
Formula: C18H18N2O4S
SMILES:   S=C1NC(=O)C(C2OC(=O)c3c2cccc3)C(=O)N1C1CCCCC1
InChI:   InChI=1/C18H18N2O4S/c21-15-13(14-11-8-4-5-9-12(11)17(23)24-14)16(22)20(18(25)19-15)10-6-2-1-3-7-10/h4-5,8-10,13-14H,1-3,6-7H2,(H,19,21,25)/t13-,14-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.7381 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 358.418 g/mol  logS: -5.20117  SlogP: 2.1858  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.108656  Sterimol/B1: 2.60249  Sterimol/B2: 3.33455  Sterimol/B3: 5.4477
  Sterimol/B4: 6.17258  Sterimol/L: 16.1182 
 
 Surface and Volume Properties
  Accessible surface: 549.487  Positive charged surface: 318.762  Negative charged surface: 230.725  Volume: 316.125
  Hydrophobic surface: 364.45  Hydrophilic surface: 185.037
 
 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.