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PUBCHEM-ZINC06116442

 MMsINC code: MMs03545405
Type: Neutral
Formula: C24H26ClN3S
SMILES:   Clc1ccc(cc1)C(SCCN1CCN(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/t24-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=156.831 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 424.012 g/mol  logS: -5.67411  SlogP: 5.4753  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0838557  Sterimol/B1: 2.55656  Sterimol/B2: 3.99952  Sterimol/B3: 4.38053
  Sterimol/B4: 8.33864  Sterimol/L: 21.7147 
 
 Surface and Volume Properties
  Accessible surface: 734.618  Positive charged surface: 453.041  Negative charged surface: 281.578  Volume: 415.625
  Hydrophobic surface: 689.022  Hydrophilic surface: 45.596
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs03545406
PUBCHEM-ZINC06116442