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ENAMINE-ZINC03168791

 MMsINC code: MMs01293567
Type: Ionized
Formula: C15H18ClN2O2S2+
SMILES:   Clc1sc(cc1)C(=O)NCC([NH+]1CCOCC1)c1sccc1
InChI:   InChI=1/C15H17ClN2O2S2/c16-14-4-3-13(22-14)15(19)17-10-11(12-2-1-9-21-12)18-5-7-20-8-6-18/h1-4,9,11H,5-8,10H2,(H,17,19)/p+1/t11-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=42.1512 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 357.906 g/mol  logS: -4.12278  SlogP: 1.9447  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.121844  Sterimol/B1: 2.55734  Sterimol/B2: 2.86829  Sterimol/B3: 4.44684
  Sterimol/B4: 7.27965  Sterimol/L: 16.2075 
 
 Surface and Volume Properties
  Accessible surface: 560.906  Positive charged surface: 307.316  Negative charged surface: 253.589  Volume: 317.75
  Hydrophobic surface: 515.507  Hydrophilic surface: 45.399
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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:


MMs01293566
ENAMINE-ZINC03168791