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NCID-ZINC01726495

 MMsINC code: MMs02350199
Type: Neutral
Formula: C22H28ClN2S+
SMILES:   Clc1cc2N(c3c(Sc2cc1)cccc3)CC1(CC[NH+](C1)CC)CCC
InChI:   InChI=1/C22H27ClN2S/c1-3-11-22(12-13-24(4-2)15-22)16-25-18-7-5-6-8-20(18)26-21-10-9-17(23)14-19(21)25/h5-10,14H,3-4,11-13,15-16H2,1-2H3/p+1/t22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.6731 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 387.999 g/mol  logS: -6.33435  SlogP: 5.0377  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.441224  Sterimol/B1: 4.97877  Sterimol/B2: 5.03009  Sterimol/B3: 5.84465
  Sterimol/B4: 7.94991  Sterimol/L: 13.8282 
 
 Surface and Volume Properties
  Accessible surface: 605.598  Positive charged surface: 373.714  Negative charged surface: 231.884  Volume: 386
  Hydrophobic surface: 524.721  Hydrophilic surface: 80.877
 
 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: 1
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Ions/Tautomers related molecules


MMs02350200
NCID-ZINC01726495