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ENAMINE-ZINC04869376

 MMsINC code: MMs01560439
Type: Neutral
Formula: C19H24ClN4O3S+
SMILES:   Clc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)C[NH2+]Cc1ccncc1
InChI:   InChI=1/C19H23ClN4O3S/c20-17-5-4-16(28(26,27)24-10-2-1-3-11-24)12-18(17)23-19(25)14-22-13-15-6-8-21-9-7-15/h4-9,12,22H,1-3,10-11,13-14H2,(H,23,25)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.05 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 423.945 g/mol  logS: -3.24128  SlogP: 1.8781  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0719066  Sterimol/B1: 4.11611  Sterimol/B2: 4.26999  Sterimol/B3: 4.93621
  Sterimol/B4: 6.79852  Sterimol/L: 18.1726 
 
 Surface and Volume Properties
  Accessible surface: 682.458  Positive charged surface: 443.43  Negative charged surface: 239.028  Volume: 383.5
  Hydrophobic surface: 533.11  Hydrophilic surface: 149.348
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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


MMs01560440
ENAMINE-ZINC04869376