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ENAMINE-ZINC06588963

 MMsINC code: MMs01679975
Type: Neutral
Formula: C17H17N3O3S2
SMILES:   s1cccc1CNC(=O)c1ccccc1SCC1(NC(=O)NC1=O)C
InChI:   InChI=1/C17H17N3O3S2/c1-17(15(22)19-16(23)20-17)10-25-13-7-3-2-6-12(13)14(21)18-9-11-5-4-8-24-11/h2-8H,9-10H2,1H3,(H,18,21)(H2,19,20,22,23)/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.6831 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 375.473 g/mol  logS: -5.00413  SlogP: 2.6347  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.051389  Sterimol/B1: 2.33978  Sterimol/B2: 2.3802  Sterimol/B3: 5.76239
  Sterimol/B4: 7.71069  Sterimol/L: 18.4393 
 
 Surface and Volume Properties
  Accessible surface: 623  Positive charged surface: 327.409  Negative charged surface: 295.591  Volume: 328.75
  Hydrophobic surface: 407.775  Hydrophilic surface: 215.225
 
 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.