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COMGENEX-ZINC04762402

 MMsINC code: MMs01158652
Type: Neutral
Formula: C22H28N2O2S
SMILES:   s1c2c(cc1)C(N(CC2)C(=O)CN(C(=O)CC)CCCC)c1ccccc1
InChI:   InChI=1/C22H28N2O2S/c1-3-5-13-23(20(25)4-2)16-21(26)24-14-11-19-18(12-15-27-19)22(24)17-9-7-6-8-10-17/h6-10,12,15,22H,3-5,11,13-14,16H2,1-2H3/t22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.754 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.544 g/mol  logS: -4.50337  SlogP: 4.35637  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.232491  Sterimol/B1: 2.59917  Sterimol/B2: 3.29196  Sterimol/B3: 6.26162
  Sterimol/B4: 8.57537  Sterimol/L: 15.5916 
 
 Surface and Volume Properties
  Accessible surface: 655.943  Positive charged surface: 428.694  Negative charged surface: 227.249  Volume: 386.375
  Hydrophobic surface: 577.781  Hydrophilic surface: 78.162
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.