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CHEMDIV-ZINC05022440

MMsINC code: MMs00979489

Type: Ionized
Formula: C22H30N4O2S+2
SMILES:   s1c-2c(cc1C(=O)NCCC[NH+]1CC[NH+](CC1)CC)C(=O)N(c1c-2cccc1)C
InChI:   InChI=1/C22H28N4O2S/c1-3-25-11-13-26(14-12-25)10-6-9-23-21(27)19-15-17-20(29-19)16-7-4-5-8-18(16)24(2)22(17)28/h4-5,7-8,15H,3,6,9-14H2,1-2H3,(H,23,27)/p+2

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=105.268 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.574 g/mol  logS: -4.37618  SlogP: -0.0717  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0366884  Sterimol/B1: 2.56183  Sterimol/B2: 3.05662  Sterimol/B3: 4.62823
  Sterimol/B4: 7.2136  Sterimol/L: 21.5181 
 
 Surface and Volume Properties
  Accessible surface: 721.499  Positive charged surface: 522.941  Negative charged surface: 198.558  Volume: 410.5
  Hydrophobic surface: 564.341  Hydrophilic surface: 157.158
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 2
  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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MMs00979488
CHEMDIV-ZINC05022440