MMsINC Database Search


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MMsINC code: MMs02316982

Type: Neutral
Formula: C₂₂H₁₈N₂O₃S

SMILES:

S(O)(=O)(=O)c1c2c(cc(Nc3ccccc3)cc2Nc2ccccc2)ccc1

InChI:

InChI=1/C22H18N2O3S/c25-28(26,27)21-13-7-8-16-14-19(23-17-9-3-1-4-10-17)15-20(22(16)21)24-18-11-5-2-6-12-18/h1-15,23-24H,(H,25,26,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=145.938 kcal/mol

Physical Properties
Molecular Weight: 390.463 g/mol	logS: -6.55347	SlogP: 5.008	Reactive groups: 0

Topological Properties
Globularity: 0.0838517	Sterimol/B1: 3.17151	Sterimol/B2: 4.38894	Sterimol/B3: 5.46359
Sterimol/B4: 7.21455	Sterimol/L: 15.4642

Surface and Volume Properties
Accessible surface: 606.187	Positive charged surface: 313.81	Negative charged surface: 284.365	Volume: 349.375
Hydrophobic surface: 496.678	Hydrophilic surface: 109.509

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 3	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: 1

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Ions/Tautomers related molecules

MMs02316983
NCID-ZINC01683375