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CHEMDIV-ZINC02974680

 MMsINC code: MMs00900221
Type: Ionized
Formula: C26H21ClN5O2S-
SMILES:   Clc1ccc(-n2cc(c3c2ncnc3NCCc2ccc(S(=O)([O-])=[NH])cc2)-c2cccc
c2)cc1
InChI:   InChI=1/C26H21ClN5O2S/c27-20-8-10-21(11-9-20)32-16-23(19-4-2-1-3-5-19)24-25(30-17-31-26(24)32)29-15-14-18-6-12-22(13-7-18)35(28,33)34/h1-13,16-17H,14-15H2,(H2-,28,29,30,31,33,34)/q-1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.4327 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 503.006 g/mol  logS: -8.88133  SlogP: 5.36707  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0365148  Sterimol/B1: 2.44979  Sterimol/B2: 3.58295  Sterimol/B3: 3.71076
  Sterimol/B4: 10.3009  Sterimol/L: 23.5218 
 
 Surface and Volume Properties
  Accessible surface: 784.049  Positive charged surface: 391.756  Negative charged surface: 388.493  Volume: 452
  Hydrophobic surface: 610.789  Hydrophilic surface: 173.26
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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:


MMs00900220
CHEMDIV-ZINC02974680