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IFLAB-ZINC04061807

 MMsINC code: MMs02010992
Type: Ionized
Formula: C19H26N3O2S2+
SMILES:   s1cccc1C([NH+]1CCOCC1)C(NC(=S)Nc1ccccc1OC)C
InChI:   InChI=1/C19H25N3O2S2/c1-14(20-19(25)21-15-6-3-4-7-16(15)23-2)18(17-8-5-13-26-17)22-9-11-24-12-10-22/h3-8,13-14,18H,9-12H2,1-2H3,(H2,20,21,25)/p+1/t14-,18-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.502 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.568 g/mol  logS: -4.76197  SlogP: 2.1835  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.177296  Sterimol/B1: 2.33453  Sterimol/B2: 3.79884  Sterimol/B3: 6.95321
  Sterimol/B4: 7.64409  Sterimol/L: 14.1211 
 
 Surface and Volume Properties
  Accessible surface: 650.156  Positive charged surface: 440.418  Negative charged surface: 209.738  Volume: 383
  Hydrophobic surface: 553.269  Hydrophilic surface: 96.887
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 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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MMs02010991
IFLAB-ZINC04061807