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IFLAB-ZINC02713671

 MMsINC code: MMs01999949
Type: Neutral
Formula: C23H24ClN3O4S
SMILES:   Clc1ccc(S(=O)(=O)c2cnc3c(cc4OCCOc4c3)c2N2CCN(CC2)CC)cc1
InChI:   InChI=1/C23H24ClN3O4S/c1-2-26-7-9-27(10-8-26)23-18-13-20-21(31-12-11-30-20)14-19(18)25-15-22(23)32(28,29)17-5-3-16(24)4-6-17/h3-6,13-15H,2,7-12H2,1H3

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Potential Energy
Epot(MMFF94)=207.483 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 473.981 g/mol  logS: -5.22321  SlogP: 3.6341  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.172761  Sterimol/B1: 2.38312  Sterimol/B2: 4.81662  Sterimol/B3: 4.98118
  Sterimol/B4: 10.7451  Sterimol/L: 16.1618 
 
 Surface and Volume Properties
  Accessible surface: 660.802  Positive charged surface: 416.774  Negative charged surface: 240.371  Volume: 411.25
  Hydrophobic surface: 538.173  Hydrophilic surface: 122.629
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  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: 0
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Ions/Tautomers related molecules


MMs01999950
IFLAB-ZINC02713671