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IFLAB-ZINC04496587

 MMsINC code: MMs02054538
Type: Neutral
Formula: C18H16ClN3O2S2
SMILES:   Clc1ccc(SCCC(=O)Nc2sc3cc(NC(=O)C)ccc3n2)cc1
InChI:   InChI=1/C18H16ClN3O2S2/c1-11(23)20-13-4-7-15-16(10-13)26-18(21-15)22-17(24)8-9-25-14-5-2-12(19)3-6-14/h2-7,10H,8-9H2,1H3,(H,20,23)(H,21,22,24)

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Potential Energy
Epot(MMFF94)=61.0586 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.93 g/mol  logS: -6.51522  SlogP: 5.029  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00495915  Sterimol/B1: 2.53031  Sterimol/B2: 2.6912  Sterimol/B3: 4.88249
  Sterimol/B4: 4.94481  Sterimol/L: 22.3469 
 
 Surface and Volume Properties
  Accessible surface: 669.258  Positive charged surface: 334.596  Negative charged surface: 334.662  Volume: 351.125
  Hydrophobic surface: 509.971  Hydrophilic surface: 159.287
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.