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NCID-ZINC01756808

 MMsINC code: MMs02365095
Type: Neutral
Formula: C18H21N3O4S
SMILES:   S(Cc1ccccc1)CC(NC(=O)\C=C\C=1C(=O)NC(=O)NC=1C)CO
InChI:   InChI=1/C18H21N3O4S/c1-12-15(17(24)21-18(25)19-12)7-8-16(23)20-14(9-22)11-26-10-13-5-3-2-4-6-13/h2-8,14,22H,9-11H2,1H3,(H,20,23)(H2,19,21,24,25)/b8-7+/t14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.7887 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 375.449 g/mol  logS: -3.96443  SlogP: 1.3329  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0821882  Sterimol/B1: 2.31346  Sterimol/B2: 5.48785  Sterimol/B3: 5.84187
  Sterimol/B4: 6.50997  Sterimol/L: 17.3056 
 
 Surface and Volume Properties
  Accessible surface: 667.432  Positive charged surface: 402.035  Negative charged surface: 265.398  Volume: 344.75
  Hydrophobic surface: 413.698  Hydrophilic surface: 253.734
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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.