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IBS-ZINC02255231

 MMsINC code: MMs01816214
Type: Ionized
Formula: C26H22ClN6O3S-
SMILES:   Clc1ccccc1CNC(=O)c1c2nc3c(nc2n(CCc2ccc(S(=O)([O-])=[NH])cc2)
c1N)cccc3
InChI:   InChI=1/C26H23ClN6O3S/c27-19-6-2-1-5-17(19)15-30-26(34)22-23-25(32-21-8-4-3-7-20(21)31-23)33(24(22)28)14-13-16-9-11-18(12-10-16)37(29,35)36/h1-12H,13-15H2,(H5,28,29,30,31,34,35,36)/p-1

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Potential Energy
Epot(MMFF94)=85.2064 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 534.02 g/mol  logS: -7.30724  SlogP: 4.49717  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0517648  Sterimol/B1: 2.69908  Sterimol/B2: 3.08178  Sterimol/B3: 5.58316
  Sterimol/B4: 13.3982  Sterimol/L: 18.0671 
 
 Surface and Volume Properties
  Accessible surface: 812.668  Positive charged surface: 397.231  Negative charged surface: 415.437  Volume: 468.375
  Hydrophobic surface: 598.355  Hydrophilic surface: 214.313
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 3  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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Parent related molecule:


MMs01816213
IBS-ZINC02255231