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CHEMDIV-ZINC04101747

 MMsINC code: MMs00926362
Type: Ionized
Formula: C19H36N3O3S+
SMILES:   S(CCC(NC(=O)C1CCC(CC1)C)C(=O)NCC[NH+]1CCOCC1)C
InChI:   InChI=1/C19H35N3O3S/c1-15-3-5-16(6-4-15)18(23)21-17(7-14-26-2)19(24)20-8-9-22-10-12-25-13-11-22/h15-17H,3-14H2,1-2H3,(H,20,24)(H,21,23)/p+1/t15-,16+,17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.6022 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.581 g/mol  logS: -3.66405  SlogP: 0.0819  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0569165  Sterimol/B1: 3.04441  Sterimol/B2: 4.79795  Sterimol/B3: 4.82958
  Sterimol/B4: 7.01143  Sterimol/L: 19.2674 
 
 Surface and Volume Properties
  Accessible surface: 694.457  Positive charged surface: 537.531  Negative charged surface: 156.926  Volume: 398
  Hydrophobic surface: 532.134  Hydrophilic surface: 162.323
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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:


MMs00926361
CHEMDIV-ZINC04101747