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COMGENEX-ZINC06774551

 MMsINC code: MMs01206603
Type: Ionized
Formula: C22H34N5O2S+
SMILES:   S(Cc1cc(ccc1)C(=O)NCC[NH+](C)C)c1nc(cc(n1)N(CCC)C)COC
InChI:   InChI=1/C22H33N5O2S/c1-6-11-27(4)20-14-19(15-29-5)24-22(25-20)30-16-17-8-7-9-18(13-17)21(28)23-10-12-26(2)3/h7-9,13-14H,6,10-12,15-16H2,1-5H3,(H,23,28)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.5068 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 432.613 g/mol  logS: -4.73518  SlogP: 2.1686  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0510373  Sterimol/B1: 2.15028  Sterimol/B2: 3.33535  Sterimol/B3: 5.35777
  Sterimol/B4: 9.37757  Sterimol/L: 21.343 
 
 Surface and Volume Properties
  Accessible surface: 825.796  Positive charged surface: 664.659  Negative charged surface: 161.137  Volume: 443.5
  Hydrophobic surface: 622.615  Hydrophilic surface: 203.181
 
 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:


MMs01206602
COMGENEX-ZINC06774551