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PUBCHEM-ZINC06116442

 MMsINC code: MMs03545406
Type: Ionized
Formula: C24H27ClN3S+
SMILES:   Clc1ccc(cc1)C(SCC[NH+]1CCN(CC1)c1ncccc1)c1ccccc1
InChI:   InChI=1/C24H26ClN3S/c25-22-11-9-21(10-12-22)24(20-6-2-1-3-7-20)29-19-18-27-14-16-28(17-15-27)23-8-4-5-13-26-23/h1-13,24H,14-19H2/p+1/t24-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=118.288 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 425.02 g/mol  logS: -5.64972  SlogP: 4.0582  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0774049  Sterimol/B1: 2.52667  Sterimol/B2: 3.58974  Sterimol/B3: 4.67527
  Sterimol/B4: 9.66957  Sterimol/L: 21.6263 
 
 Surface and Volume Properties
  Accessible surface: 744.353  Positive charged surface: 465.65  Negative charged surface: 278.703  Volume: 425.125
  Hydrophobic surface: 672.927  Hydrophilic surface: 71.426
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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:


MMs03545405
PUBCHEM-ZINC06116442