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CHEMDIV-ZINC03958798

 MMsINC code: MMs00921836
Type: Ionized
Formula: C20H28N3O2S+
SMILES:   S(CC(=O)NCC1[NH+](CCC1)CC)C1=CC(=O)N(c2c1cccc2)CC
InChI:   InChI=1/C20H27N3O2S/c1-3-22-11-7-8-15(22)13-21-19(24)14-26-18-12-20(25)23(4-2)17-10-6-5-9-16(17)18/h5-6,9-10,12,15H,3-4,7-8,11,13-14H2,1-2H3,(H,21,24)/p+1/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.7104 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 374.529 g/mol  logS: -4.4195  SlogP: 1.3106  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0885941  Sterimol/B1: 3.4352  Sterimol/B2: 4.21033  Sterimol/B3: 4.89725
  Sterimol/B4: 6.74049  Sterimol/L: 18.2335 
 
 Surface and Volume Properties
  Accessible surface: 644.034  Positive charged surface: 449.745  Negative charged surface: 194.289  Volume: 373.375
  Hydrophobic surface: 497.69  Hydrophilic surface: 146.344
 
 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:


MMs00921835
CHEMDIV-ZINC03958798