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CHEMSTAR-ZINC02252096

 MMsINC code: MMs01080641
Type: Neutral
Formula: C24H21N3O4S
SMILES:   S(=O)(=O)(N\N=C\c1cc(n(c1C)-c1ccc(cc1)C(O)=O)C)c1cc2c(cc1)cc
cc2
InChI:   InChI=1/C24H21N3O4S/c1-16-13-21(17(2)27(16)22-10-7-19(8-11-22)24(28)29)15-25-26-32(30,31)23-12-9-18-5-3-4-6-20(18)14-23/h3-15,26H,1-2H3,(H,28,29)/b25-15+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=139.022 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 447.515 g/mol  logS: -6.14779  SlogP: 4.25794  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.112187  Sterimol/B1: 2.52542  Sterimol/B2: 3.04983  Sterimol/B3: 6.29979
  Sterimol/B4: 9.12661  Sterimol/L: 15.7164 
 
 Surface and Volume Properties
  Accessible surface: 701.818  Positive charged surface: 375.411  Negative charged surface: 317.245  Volume: 409.5
  Hydrophobic surface: 485.77  Hydrophilic surface: 216.048
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs01080642
CHEMSTAR-ZINC02252096