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IFLAB-ZINC04138121

 MMsINC code: MMs02020840
Type: Neutral
Formula: C21H23N3O3S
SMILES:   S(=O)(=O)(N1CCCC1)c1ccc(cc1)C(=O)NCc1cc2cc([nH]c2cc1)C
InChI:   InChI=1/C21H23N3O3S/c1-15-12-18-13-16(4-9-20(18)23-15)14-22-21(25)17-5-7-19(8-6-17)28(26,27)24-10-2-3-11-24/h4-9,12-13,23H,2-3,10-11,14H2,1H3,(H,22,25)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.2944 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.499 g/mol  logS: -4.36814  SlogP: 3.45722  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0549131  Sterimol/B1: 2.33572  Sterimol/B2: 3.4938  Sterimol/B3: 4.73703
  Sterimol/B4: 8.13261  Sterimol/L: 19.1395 
 
 Surface and Volume Properties
  Accessible surface: 687.831  Positive charged surface: 415.548  Negative charged surface: 266.719  Volume: 373.625
  Hydrophobic surface: 552.972  Hydrophilic surface: 134.859
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.