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IFLAB-ZINC04139194

 MMsINC code: MMs02021451
Type: Neutral
Formula: C20H25N3O3S
SMILES:   s1cccc1C(N1CCOCC1)C(NC(=O)C(=O)NCc1ccccc1)C
InChI:   InChI=1/C20H25N3O3S/c1-15(18(17-8-5-13-27-17)23-9-11-26-12-10-23)22-20(25)19(24)21-14-16-6-3-2-4-7-16/h2-8,13,15,18H,9-12,14H2,1H3,(H,21,24)(H,22,25)/t15-,18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=103.173 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 387.504 g/mol  logS: -3.79473  SlogP: 2.3044  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0925502  Sterimol/B1: 2.20533  Sterimol/B2: 3.43326  Sterimol/B3: 6.57415
  Sterimol/B4: 7.6885  Sterimol/L: 17.0722 
 
 Surface and Volume Properties
  Accessible surface: 657.097  Positive charged surface: 424.437  Negative charged surface: 232.66  Volume: 369
  Hydrophobic surface: 547.313  Hydrophilic surface: 109.784
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs02021452
IFLAB-ZINC04139194