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CHEMBRIDGE-ZINC01148092

 MMsINC code: MMs00671805
Type: Neutral
Formula: C18H17N3O4S
SMILES:   s1ccnc1NC(=O)c1ccc(NC(=O)C2CC=CCC2C(O)=O)cc1
InChI:   InChI=1/C18H17N3O4S/c22-15(21-18-19-9-10-26-18)11-5-7-12(8-6-11)20-16(23)13-3-1-2-4-14(13)17(24)25/h1-2,5-10,13-14H,3-4H2,(H,20,23)(H,24,25)(H,19,21,22)/t13-,14-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.1365 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 371.417 g/mol  logS: -2.95563  SlogP: 3.0009  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.032999  Sterimol/B1: 2.22259  Sterimol/B2: 4.31436  Sterimol/B3: 4.57143
  Sterimol/B4: 4.7152  Sterimol/L: 20.0638 
 
 Surface and Volume Properties
  Accessible surface: 607.416  Positive charged surface: 359.503  Negative charged surface: 247.913  Volume: 328
  Hydrophobic surface: 405.714  Hydrophilic surface: 201.702
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  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


MMs00671806
CHEMBRIDGE-ZINC01148092