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NIH-ZINC03958808

 MMsINC code: MMs02526298
Type: Neutral
Formula: C22H27ClN4O3S
SMILES:   Clc1cc(N2CCN(CC2)C(=O)C2CCN(S(=O)(=O)c3cccnc3)CC2)c(cc1)C
InChI:   InChI=1/C22H27ClN4O3S/c1-17-4-5-19(23)15-21(17)25-11-13-26(14-12-25)22(28)18-6-9-27(10-7-18)31(29,30)20-3-2-8-24-16-20/h2-5,8,15-16,18H,6-7,9-14H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=123.095 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 463.002 g/mol  logS: -3.18109  SlogP: 2.79292  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0852916  Sterimol/B1: 2.11282  Sterimol/B2: 4.65361  Sterimol/B3: 5.3789
  Sterimol/B4: 7.78801  Sterimol/L: 19.2061 
 
 Surface and Volume Properties
  Accessible surface: 711.719  Positive charged surface: 446.056  Negative charged surface: 265.662  Volume: 418.625
  Hydrophobic surface: 607.176  Hydrophilic surface: 104.543
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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.