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CHEMDIV-ZINC06804181

 MMsINC code: MMs01031368
Type: Ionized
Formula: C24H34N3O2S+
SMILES:   S(=O)(=O)(NC1CCCCC1[NH+]1CC(N(CC1)c1cc(ccc1)C)C)c1ccccc1
InChI:   InChI=1/C24H33N3O2S/c1-19-9-8-10-21(17-19)27-16-15-26(18-20(27)2)24-14-7-6-13-23(24)25-30(28,29)22-11-4-3-5-12-22/h3-5,8-12,17,20,23-25H,6-7,13-16,18H2,1-2H3/p+1/t20-,23-,24+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.379 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 428.621 g/mol  logS: -4.724  SlogP: 2.37812  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.169661  Sterimol/B1: 2.18748  Sterimol/B2: 5.4756  Sterimol/B3: 5.94567
  Sterimol/B4: 6.44382  Sterimol/L: 16.1309 
 
 Surface and Volume Properties
  Accessible surface: 643.512  Positive charged surface: 433.233  Negative charged surface: 210.279  Volume: 431.75
  Hydrophobic surface: 553.24  Hydrophilic surface: 90.272
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 3
 
 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:


MMs01031367
CHEMDIV-ZINC06804181