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ENAMINE-ZINC03215547

 MMsINC code: MMs01309648
Type: Neutral
Formula: C26H29ClN3O3S+
SMILES:   Clc1ccc(S(=O)(=O)Nc2cc(C)c(cc2)C)cc1C(=O)N1CC[NH+](CC1)Cc1cc
ccc1
InChI:   InChI=1/C26H28ClN3O3S/c1-19-8-9-22(16-20(19)2)28-34(32,33)23-10-11-25(27)24(17-23)26(31)30-14-12-29(13-15-30)18-21-6-4-3-5-7-21/h3-11,16-17,28H,12-15,18H2,1-2H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.6683 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 499.055 g/mol  logS: -6.55923  SlogP: 3.56494  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0840524  Sterimol/B1: 2.62856  Sterimol/B2: 2.98947  Sterimol/B3: 6.90419
  Sterimol/B4: 6.96265  Sterimol/L: 20.2934 
 
 Surface and Volume Properties
  Accessible surface: 763.354  Positive charged surface: 446.291  Negative charged surface: 317.063  Volume: 469
  Hydrophobic surface: 634.362  Hydrophilic surface: 128.992
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  Chiral centers: 0
 
 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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Ions/Tautomers related molecules


MMs01309649
ENAMINE-ZINC03215547