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NIH-ZINC06577426

 MMsINC code: MMs02541724
Type: Neutral
Formula: C22H22ClN3O2S
SMILES:   Clc1ccccc1CNC(=O)C1CCN(CC1)C(=O)c1sccc1-n1cccc1
InChI:   InChI=1/C22H22ClN3O2S/c23-18-6-2-1-5-17(18)15-24-21(27)16-7-12-26(13-8-16)22(28)20-19(9-14-29-20)25-10-3-4-11-25/h1-6,9-11,14,16H,7-8,12-13,15H2,(H,24,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.511 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 427.956 g/mol  logS: -4.3764  SlogP: 4.6272  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.04968  Sterimol/B1: 3.77707  Sterimol/B2: 4.13372  Sterimol/B3: 4.63578
  Sterimol/B4: 5.67471  Sterimol/L: 18.8163 
 
 Surface and Volume Properties
  Accessible surface: 678.396  Positive charged surface: 357.633  Negative charged surface: 320.763  Volume: 393
  Hydrophobic surface: 586.481  Hydrophilic surface: 91.915
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.