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ENAMINE-ZINC06608633

 MMsINC code: MMs01685768
Type: Neutral
Formula: C18H19N4O3S2+
SMILES:   s1cccc1S(=O)(=O)N1CCN(CC1)C(=O)c1n(c[nH+]c1)-c1ccccc1
InChI:   InChI=1/C18H18N4O3S2/c23-18(16-13-19-14-22(16)15-5-2-1-3-6-15)20-8-10-21(11-9-20)27(24,25)17-7-4-12-26-17/h1-7,12-14H,8-11H2/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.216 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.507 g/mol  logS: -3.69739  SlogP: 1.4996  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0967778  Sterimol/B1: 2.49231  Sterimol/B2: 4.03622  Sterimol/B3: 4.1066
  Sterimol/B4: 8.18395  Sterimol/L: 16.135 
 
 Surface and Volume Properties
  Accessible surface: 625.383  Positive charged surface: 377.665  Negative charged surface: 247.718  Volume: 357.625
  Hydrophobic surface: 461.639  Hydrophilic surface: 163.744
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 2
  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


MMs01685769
ENAMINE-ZINC06608633