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CHEMBRIDGE-ZINC01148586

 MMsINC code: MMs00671914
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-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.2894 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: 0.10753  Sterimol/B1: 2.55371  Sterimol/B2: 2.85992  Sterimol/B3: 6.07174
  Sterimol/B4: 6.28461  Sterimol/L: 16.0916 
 
 Surface and Volume Properties
  Accessible surface: 547.694  Positive charged surface: 318.984  Negative charged surface: 228.71  Volume: 314
  Hydrophobic surface: 363.138  Hydrophilic surface: 184.556
 
 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.