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IFLAB-ZINC00949176

 MMsINC code: MMs01981640
Type: Neutral
Formula: C21H23N3O4S
SMILES:   S(=O)(=O)(N1Cc2c(CC1C(=O)NC(C#N)(C)C)cccc2)c1ccc(OC)cc1
InChI:   InChI=1/C21H23N3O4S/c1-21(2,14-22)23-20(25)19-12-15-6-4-5-7-16(15)13-24(19)29(26,27)18-10-8-17(28-3)9-11-18/h4-11,19H,12-13H2,1-3H3,(H,23,25)/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=116.875 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.498 g/mol  logS: -4.50495  SlogP: 2.49555  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.204641  Sterimol/B1: 2.6476  Sterimol/B2: 6.18557  Sterimol/B3: 6.47179
  Sterimol/B4: 6.78378  Sterimol/L: 14.6411 
 
 Surface and Volume Properties
  Accessible surface: 632.581  Positive charged surface: 386.657  Negative charged surface: 245.924  Volume: 377.5
  Hydrophobic surface: 468.328  Hydrophilic surface: 164.253
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.