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COMGENEX-ZINC06802006

 MMsINC code: MMs01211436
Type: Ionized
Formula: C22H32N5O2S+
SMILES:   S(Cc1ccc(cc1)C(=O)NCC[NH+]1CCOCC1)c1nc(cc(n1)N(C)C)CC
InChI:   InChI=1/C22H31N5O2S/c1-4-19-15-20(26(2)3)25-22(24-19)30-16-17-5-7-18(8-6-17)21(28)23-9-10-27-11-13-29-14-12-27/h5-8,15H,4,9-14,16H2,1-3H3,(H,23,28)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.7869 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 430.597 g/mol  logS: -4.74372  SlogP: 1.30857  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0282641  Sterimol/B1: 2.44378  Sterimol/B2: 3.2102  Sterimol/B3: 4.67437
  Sterimol/B4: 8.95901  Sterimol/L: 22.7999 
 
 Surface and Volume Properties
  Accessible surface: 782.798  Positive charged surface: 606.845  Negative charged surface: 175.953  Volume: 433.5
  Hydrophobic surface: 616.393  Hydrophilic surface: 166.405
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs01211435
COMGENEX-ZINC06802006