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NCID-ZINC01553156

 MMsINC code: MMs02218981
Type: Neutral
Formula: C24H24ClN2S+
SMILES:   Clc1cc2N(c3c(Sc2cc1)cccc3)C1CCC[NH+](C1)Cc1ccccc1
InChI:   InChI=1/C24H23ClN2S/c25-19-12-13-24-22(15-19)27(21-10-4-5-11-23(21)28-24)20-9-6-14-26(17-20)16-18-7-2-1-3-8-18/h1-5,7-8,10-13,15,20H,6,9,14,16-17H2/p+1/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=107.82 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.989 g/mol  logS: -6.66827  SlogP: 5.4566  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.128495  Sterimol/B1: 3.34897  Sterimol/B2: 5.62905  Sterimol/B3: 6.22547
  Sterimol/B4: 7.20234  Sterimol/L: 16.3131 
 
 Surface and Volume Properties
  Accessible surface: 661.334  Positive charged surface: 362.244  Negative charged surface: 299.09  Volume: 397.375
  Hydrophobic surface: 611.402  Hydrophilic surface: 49.932
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs02218982
NCID-ZINC01553156