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IBS-ZINC02255231

 MMsINC code: MMs01816213
Type: Neutral
Formula: C26H23ClN6O3S
SMILES:   Clc1ccccc1CNC(=O)c1c2nc3c(nc2n(CCc2ccc(S(=O)(=O)N)cc2)c1N)cc
cc3
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,13-15,28H2,(H,30,34)(H2,29,35,36)

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Potential Energy
Epot(MMFF94)=84.912 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 535.028 g/mol  logS: -7.28285  SlogP: 4.17297  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0768464  Sterimol/B1: 2.55714  Sterimol/B2: 3.34713  Sterimol/B3: 5.88362
  Sterimol/B4: 12.7916  Sterimol/L: 19.5129 
 
 Surface and Volume Properties
  Accessible surface: 819.522  Positive charged surface: 427.426  Negative charged surface: 392.096  Volume: 468
  Hydrophobic surface: 568.764  Hydrophilic surface: 250.758
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs01816214
IBS-ZINC02255231