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CHEMDIV-ZINC04676281

 MMsINC code: MMs00941523
Type: Ionized
Formula: C21H36N3O3S+
SMILES:   S(=O)(=O)(N1CC(CCC1)C(=O)NCC(C[NH+](CC)CC)C)c1ccc(cc1)C
InChI:   InChI=1/C21H35N3O3S/c1-5-23(6-2)15-18(4)14-22-21(25)19-8-7-13-24(16-19)28(26,27)20-11-9-17(3)10-12-20/h9-12,18-19H,5-8,13-16H2,1-4H3,(H,22,25)/p+1/t18-,19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=22.3951 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.603 g/mol  logS: -3.18525  SlogP: 1.07272  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0921325  Sterimol/B1: 3.11769  Sterimol/B2: 3.84059  Sterimol/B3: 5.4357
  Sterimol/B4: 7.38356  Sterimol/L: 17.4982 
 
 Surface and Volume Properties
  Accessible surface: 709.169  Positive charged surface: 492.478  Negative charged surface: 216.691  Volume: 417.375
  Hydrophobic surface: 539.805  Hydrophilic surface: 169.364
 
 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:


MMs00941522
CHEMDIV-ZINC04676281