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IFLAB-ZINC02709306

 MMsINC code: MMs01997907
Type: Neutral
Formula: C18H14Cl2N4O3S
SMILES:   Clc1cc(cc(Cl)c1)C(=O)Nc1ccc(S(=O)(=O)Nc2nc(ccn2)C)cc1
InChI:   InChI=1/C18H14Cl2N4O3S/c1-11-6-7-21-18(22-11)24-28(26,27)16-4-2-15(3-5-16)23-17(25)12-8-13(19)10-14(20)9-12/h2-10H,1H3,(H,23,25)(H,21,22,24)

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Potential Energy
Epot(MMFF94)=24.7142 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 437.307 g/mol  logS: -6.30328  SlogP: 4.14492  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.062657  Sterimol/B1: 2.48583  Sterimol/B2: 3.45367  Sterimol/B3: 5.69076
  Sterimol/B4: 8.1845  Sterimol/L: 18.9768 
 
 Surface and Volume Properties
  Accessible surface: 657.953  Positive charged surface: 292.534  Negative charged surface: 365.419  Volume: 356.75
  Hydrophobic surface: 513.662  Hydrophilic surface: 144.291
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.