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ENAMINE-ZINC02664353

 MMsINC code: MMs01284285
Type: Ionized
Formula: C26H20N3O4S-
SMILES:   S(CC(=O)Nc1ccccc1-c1ccccc1)C1=Nc2c(ccc(c2)C(=O)[O-])C(=O)N1C
C=C
InChI:   InChI=1/C26H21N3O4S/c1-2-14-29-24(31)20-13-12-18(25(32)33)15-22(20)28-26(29)34-16-23(30)27-21-11-7-6-10-19(21)17-8-4-3-5-9-17/h2-13,15H,1,14,16H2,(H,27,30)(H,32,33)/p-1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.1624 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 470.529 g/mol  logS: -8.28219  SlogP: 3.7183  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.120994  Sterimol/B1: 2.3105  Sterimol/B2: 4.67276  Sterimol/B3: 4.85265
  Sterimol/B4: 10.6437  Sterimol/L: 18.3472 
 
 Surface and Volume Properties
  Accessible surface: 760.992  Positive charged surface: 402.272  Negative charged surface: 357.582  Volume: 435.75
  Hydrophobic surface: 536.917  Hydrophilic surface: 224.075
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 2  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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Parent related molecule:


MMs01284284
ENAMINE-ZINC02664353