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IFLAB-ZINC04139330

 MMsINC code: MMs02021601
Type: Neutral
Formula: C18H21ClN2O2S
SMILES:   Clc1ccc(cc1)C(=O)NC(C(N1CCOCC1)c1sccc1)C
InChI:   InChI=1/C18H21ClN2O2S/c1-13(20-18(22)14-4-6-15(19)7-5-14)17(16-3-2-12-24-16)21-8-10-23-11-9-21/h2-7,12-13,17H,8-11H2,1H3,(H,20,22)/t13-,17+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.43 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 364.897 g/mol  logS: -4.35645  SlogP: 3.6888  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0747822  Sterimol/B1: 1.99097  Sterimol/B2: 3.66016  Sterimol/B3: 5.1439
  Sterimol/B4: 6.96511  Sterimol/L: 16.9889 
 
 Surface and Volume Properties
  Accessible surface: 587.412  Positive charged surface: 331.872  Negative charged surface: 255.54  Volume: 334.625
  Hydrophobic surface: 525.741  Hydrophilic surface: 61.671
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules


MMs02021602
IFLAB-ZINC04139330