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CHEMDIV-ZINC04960049

 MMsINC code: MMs00973893
Type: Ionized
Formula: C19H33N4O2S+
SMILES:   s1cccc1C(N1CC[NH+](CC1)CC)C(NC(=O)C(=O)N(CC)CC)C
InChI:   InChI=1/C19H32N4O2S/c1-5-21-10-12-23(13-11-21)17(16-9-8-14-26-16)15(4)20-18(24)19(25)22(6-2)7-3/h8-9,14-15,17H,5-7,10-13H2,1-4H3,(H,20,24)/p+1/t15-,17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.3811 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.565 g/mol  logS: -2.63333  SlogP: 0.4782  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0876085  Sterimol/B1: 2.98067  Sterimol/B2: 3.37705  Sterimol/B3: 4.51429
  Sterimol/B4: 8.81599  Sterimol/L: 18.5088 
 
 Surface and Volume Properties
  Accessible surface: 681.684  Positive charged surface: 490.537  Negative charged surface: 191.147  Volume: 394.375
  Hydrophobic surface: 526.458  Hydrophilic surface: 155.226
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 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:


MMs00973892
CHEMDIV-ZINC04960049