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IBS-ZINC02276806

 MMsINC code: MMs01822029
Type: Neutral
Formula: C23H23Cl2N5O4S
SMILES:   Clc1cc(Cl)ccc1NS(=O)(=O)c1cc(C=2NC(=O)c3n(nc(c3N=2)CCC)C)c(O
CC)cc1
InChI:   InChI=1/C23H23Cl2N5O4S/c1-4-6-18-20-21(30(3)28-18)23(31)27-22(26-20)15-12-14(8-10-19(15)34-5-2)35(32,33)29-17-9-7-13(24)11-16(17)25/h7-12,29H,4-6H2,1-3H3,(H,26,27,31)

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Potential Energy
Epot(MMFF94)=76.2008 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 536.44 g/mol  logS: -6.98071  SlogP: 5.05977  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.10549  Sterimol/B1: 3.01407  Sterimol/B2: 4.06462  Sterimol/B3: 5.27975
  Sterimol/B4: 9.3416  Sterimol/L: 16.3644 
 
 Surface and Volume Properties
  Accessible surface: 747.345  Positive charged surface: 406.95  Negative charged surface: 340.395  Volume: 454.875
  Hydrophobic surface: 547.4  Hydrophilic surface: 199.945
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  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.