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CHEMDIV-ZINC02959216

 MMsINC code: MMs00898455
Type: Neutral
Formula: C22H22Cl2N4O3S2
SMILES:   Clc1ccc(cc1NC=1SC2C(N=1)CS(=O)(=O)C2)C(=O)N1CCN(CC1)c1cc(Cl)
ccc1
InChI:   InChI=1/C22H22Cl2N4O3S2/c23-15-2-1-3-16(11-15)27-6-8-28(9-7-27)21(29)14-4-5-17(24)18(10-14)25-22-26-19-12-33(30,31)13-20(19)32-22/h1-5,10-11,19-20H,6-9,12-13H2,(H,25,26)/t19-,20-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=189.325 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 525.481 g/mol  logS: -6.51774  SlogP: 3.6361  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.106258  Sterimol/B1: 2.55256  Sterimol/B2: 4.69895  Sterimol/B3: 6.57692
  Sterimol/B4: 8.33507  Sterimol/L: 16.7961 
 
 Surface and Volume Properties
  Accessible surface: 751.412  Positive charged surface: 371.329  Negative charged surface: 380.083  Volume: 432.125
  Hydrophobic surface: 568.461  Hydrophilic surface: 182.951
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.