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PUBCHEM-ZINC02934219

 MMsINC code: MMs02962324
Type: Ionized
Formula: C19H26ClN4OS+
SMILES:   Clc1cc(NC(=S)N(C(C)c2cccnc2)CC[NH+](C)C)ccc1OC
InChI:   InChI=1/C19H25ClN4OS/c1-14(15-6-5-9-21-13-15)24(11-10-23(2)3)19(26)22-16-7-8-18(25-4)17(20)12-16/h5-9,12-14H,10-11H2,1-4H3,(H,22,26)/p+1/t14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.6484 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.963 g/mol  logS: -4.27092  SlogP: 2.7436  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.136741  Sterimol/B1: 2.39475  Sterimol/B2: 5.43624  Sterimol/B3: 6.64067
  Sterimol/B4: 7.05763  Sterimol/L: 16.5427 
 
 Surface and Volume Properties
  Accessible surface: 672.816  Positive charged surface: 454.473  Negative charged surface: 218.343  Volume: 388
  Hydrophobic surface: 529.101  Hydrophilic surface: 143.715
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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:


MMs02962323
PUBCHEM-ZINC02934219