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IFLAB-ZINC05153188

 MMsINC code: MMs02074762
Type: Neutral
Formula: C23H23ClN2OS
SMILES:   Clc1ccc(cc1)CC(=O)NCC(N1CCc2c(C1)cccc2)c1sccc1
InChI:   InChI=1/C23H23ClN2OS/c24-20-9-7-17(8-10-20)14-23(27)25-15-21(22-6-3-13-28-22)26-12-11-18-4-1-2-5-19(18)16-26/h1-10,13,21H,11-12,14-16H2,(H,25,27)/t21-/m1/s1

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Potential Energy
Epot(MMFF94)=116.348 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.969 g/mol  logS: -5.751  SlogP: 5.22164  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.103804  Sterimol/B1: 2.48897  Sterimol/B2: 4.09418  Sterimol/B3: 4.2335
  Sterimol/B4: 11.0505  Sterimol/L: 16.8283 
 
 Surface and Volume Properties
  Accessible surface: 683.744  Positive charged surface: 370.742  Negative charged surface: 313.002  Volume: 388.75
  Hydrophobic surface: 647.122  Hydrophilic surface: 36.622
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs02074763
IFLAB-ZINC05153188