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CHEMDIV-ZINC05008023

MMsINC code: MMs00978450

Type: Ionized
Formula: C20H30N3O2S+
SMILES:   S(CC(=O)NCC[NH+](CCC)CCC)C1=CC(=O)N(c2c1cccc2)C
InChI:   InChI=1/C20H29N3O2S/c1-4-11-23(12-5-2)13-10-21-19(24)15-26-18-14-20(25)22(3)17-9-7-6-8-16(17)18/h6-9,14H,4-5,10-13,15H2,1-3H3,(H,21,24)/p+1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=56.4919 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 376.545 g/mol  logS: -4.27066  SlogP: 1.5582  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0330511  Sterimol/B1: 2.41749  Sterimol/B2: 2.56164  Sterimol/B3: 4.4065
  Sterimol/B4: 8.70719  Sterimol/L: 19.5675 
 
 Surface and Volume Properties
  Accessible surface: 707.924  Positive charged surface: 499.022  Negative charged surface: 208.902  Volume: 387.625
  Hydrophobic surface: 538.035  Hydrophilic surface: 169.889
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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:


MMs00978449
CHEMDIV-ZINC05008023