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IFLAB-ZINC04569654

 MMsINC code: MMs02059900
Type: Neutral
Formula: C18H25N3O4S
SMILES:   S(=O)(=O)(N1CCCC1CNC(=O)C(=O)NCC=C)c1cc(ccc1C)C
InChI:   InChI=1/C18H25N3O4S/c1-4-9-19-17(22)18(23)20-12-15-6-5-10-21(15)26(24,25)16-11-13(2)7-8-14(16)3/h4,7-8,11,15H,1,5-6,9-10,12H2,2-3H3,(H,19,22)(H,20,23)/t15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.8893 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 379.481 g/mol  logS: -3.32658  SlogP: 0.87494  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0871234  Sterimol/B1: 2.55935  Sterimol/B2: 2.77381  Sterimol/B3: 5.53573
  Sterimol/B4: 9.27157  Sterimol/L: 16.2911 
 
 Surface and Volume Properties
  Accessible surface: 613.366  Positive charged surface: 393.845  Negative charged surface: 219.521  Volume: 354.375
  Hydrophobic surface: 444.646  Hydrophilic surface: 168.72
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.