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CHEMDIV-ZINC06817722

 MMsINC code: MMs01041251
Type: Ionized
Formula: C23H29N4O2S+
SMILES:   S1Cc2c(n(nc2C(=O)NCC[NH+](Cc2occc2)C(CC)C)C)-c2c1cccc2
InChI:   InChI=1/C23H28N4O2S/c1-4-16(2)27(14-17-8-7-13-29-17)12-11-24-23(28)21-19-15-30-20-10-6-5-9-18(20)22(19)26(3)25-21/h5-10,13,16H,4,11-12,14-15H2,1-3H3,(H,24,28)/p+1/t16-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.0037 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 425.577 g/mol  logS: -5.80212  SlogP: 3.7912  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0529807  Sterimol/B1: 2.46201  Sterimol/B2: 4.02145  Sterimol/B3: 5.83928
  Sterimol/B4: 6.20371  Sterimol/L: 20.2434 
 
 Surface and Volume Properties
  Accessible surface: 722.658  Positive charged surface: 466.568  Negative charged surface: 256.089  Volume: 424
  Hydrophobic surface: 560  Hydrophilic surface: 162.658
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs01041250
CHEMDIV-ZINC06817722