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CHEMDIV-ZINC04799511

 MMsINC code: MMs00957621
Type: Ionized
Formula: C26H28N5O5S2+
SMILES:   s1c2N=CN(CC(=O)Nc3ccc(Oc4ccccc4)cc3)C(=O)c2c(S(=O)(=O)N2CC[N
H+](CC2)C)c1C
InChI:   InChI=1/C26H27N5O5S2/c1-18-24(38(34,35)31-14-12-29(2)13-15-31)23-25(37-18)27-17-30(26(23)33)16-22(32)28-19-8-10-21(11-9-19)36-20-6-4-3-5-7-20/h3-11,17H,12-16H2,1-2H3,(H,28,32)/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.0058 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 554.672 g/mol  logS: -5.97518  SlogP: 2.12212  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0705002  Sterimol/B1: 2.80909  Sterimol/B2: 3.03038  Sterimol/B3: 6.89069
  Sterimol/B4: 9.00935  Sterimol/L: 22.7629 
 
 Surface and Volume Properties
  Accessible surface: 830.201  Positive charged surface: 528.239  Negative charged surface: 301.962  Volume: 496.875
  Hydrophobic surface: 643.023  Hydrophilic surface: 187.178
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs00957620
CHEMDIV-ZINC04799511