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COMGENEX-ZINC04559656

 MMsINC code: MMs01145930
Type: Neutral
Formula: C21H26ClN3O2S
SMILES:   Clc1ccc(cc1)C1N(CCc2sccc12)C(=O)CN(CCC)C(=O)NCC
InChI:   InChI=1/C21H26ClN3O2S/c1-3-11-24(21(27)23-4-2)14-19(26)25-12-9-18-17(10-13-28-18)20(25)15-5-7-16(22)8-6-15/h5-8,10,13,20H,3-4,9,11-12,14H2,1-2H3,(H,23,27)/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.2097 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 419.977 g/mol  logS: -4.68174  SlogP: 4.41257  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.200656  Sterimol/B1: 2.08132  Sterimol/B2: 2.94249  Sterimol/B3: 7.05751
  Sterimol/B4: 8.89097  Sterimol/L: 16.7057 
 
 Surface and Volume Properties
  Accessible surface: 683.809  Positive charged surface: 411.557  Negative charged surface: 272.252  Volume: 393.875
  Hydrophobic surface: 598.049  Hydrophilic surface: 85.76
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.