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ASINEX-ZINC04861823

 MMsINC code: MMs00388499
Type: Neutral
Formula: C20H22ClN4S+
SMILES:   Clc1ccccc1NC(=S)N1CC(CCC1)c1[nH+]c2cc(ccc2[nH]1)C
InChI:   InChI=1/C20H21ClN4S/c1-13-8-9-17-18(11-13)23-19(22-17)14-5-4-10-25(12-14)20(26)24-16-7-3-2-6-15(16)21/h2-3,6-9,11,14H,4-5,10,12H2,1H3,(H,22,23)(H,24,26)/p+1/t14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.1598 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 385.943 g/mol  logS: -6.46743  SlogP: 4.52022  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.050592  Sterimol/B1: 3.00877  Sterimol/B2: 3.60286  Sterimol/B3: 4.40133
  Sterimol/B4: 6.65805  Sterimol/L: 20.4803 
 
 Surface and Volume Properties
  Accessible surface: 654.565  Positive charged surface: 386.366  Negative charged surface: 268.199  Volume: 365.625
  Hydrophobic surface: 534.774  Hydrophilic surface: 119.791
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 2
  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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Ions/Tautomers related molecules


MMs00388500
ASINEX-ZINC04861823