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IBS-ZINC02432336

 MMsINC code: MMs01862274
Type: Neutral
Formula: C26H24ClN5O4S
SMILES:   Clc1ccc(S(=O)(=O)Nc2n(c3nc4c(nc3c2C(=O)NCCCC)cccc4)Cc2occc2)
cc1
InChI:   InChI=1/C26H24ClN5O4S/c1-2-3-14-28-26(33)22-23-25(30-21-9-5-4-8-20(21)29-23)32(16-18-7-6-15-36-18)24(22)31-37(34,35)19-12-10-17(27)11-13-19/h4-13,15,31H,2-3,14,16H2,1H3,(H,28,33)

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Potential Energy
Epot(MMFF94)=102.054 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 538.028 g/mol  logS: -7.9636  SlogP: 5.4763  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.371211  Sterimol/B1: 6.24424  Sterimol/B2: 6.78589  Sterimol/B3: 7.1266
  Sterimol/B4: 7.67613  Sterimol/L: 17.0821 
 
 Surface and Volume Properties
  Accessible surface: 808.757  Positive charged surface: 432.05  Negative charged surface: 376.706  Volume: 473.625
  Hydrophobic surface: 654.269  Hydrophilic surface: 154.488
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.