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IFLAB-ZINC05250656

 MMsINC code: MMs02082303
Type: Neutral
Formula: C21H20N2O3S
SMILES:   S1(=O)(=O)N(CCCC1)c1ccc(NC(=O)c2cc3c(cc2)cccc3)cc1
InChI:   InChI=1/C21H20N2O3S/c24-21(18-8-7-16-5-1-2-6-17(16)15-18)22-19-9-11-20(12-10-19)23-13-3-4-14-27(23,25)26/h1-2,5-12,15H,3-4,13-14H2,(H,22,24)

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Potential Energy
Epot(MMFF94)=103.117 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.468 g/mol  logS: -5.69869  SlogP: 4.0221  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0192975  Sterimol/B1: 2.88597  Sterimol/B2: 3.97211  Sterimol/B3: 4.08593
  Sterimol/B4: 4.3622  Sterimol/L: 20.2981 
 
 Surface and Volume Properties
  Accessible surface: 619.96  Positive charged surface: 341.582  Negative charged surface: 266.895  Volume: 348.375
  Hydrophobic surface: 529.714  Hydrophilic surface: 90.246
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.