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MAYBRIDGE-ZINC04364644

 MMsINC code: MMs02171311
Type: Neutral
Formula: C23H32ClN4S+
SMILES:   Clc1cc(N2CC[NH+](CC2)CCCCNC(=S)Nc2cc(cc(c2)C)C)ccc1
InChI:   InChI=1/C23H31ClN4S/c1-18-14-19(2)16-21(15-18)26-23(29)25-8-3-4-9-27-10-12-28(13-11-27)22-7-5-6-20(24)17-22/h5-7,14-17H,3-4,8-13H2,1-2H3,(H2,25,26,29)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.6967 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 432.056 g/mol  logS: -6.47459  SlogP: 3.42854  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0298889  Sterimol/B1: 2.56428  Sterimol/B2: 2.74627  Sterimol/B3: 5.67163
  Sterimol/B4: 7.46408  Sterimol/L: 23.9903 
 
 Surface and Volume Properties
  Accessible surface: 789.847  Positive charged surface: 512.497  Negative charged surface: 277.35  Volume: 437.625
  Hydrophobic surface: 669.449  Hydrophilic surface: 120.398
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  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


MMs02171312
MAYBRIDGE-ZINC04364644