MMsINC Database Search


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MMsINC code: MMs01426659

Type: Neutral
Formula: C₂₂H₂₀N₂O₃S

SMILES:

S(=O)(=O)(N1Cc2c(CC1C(=O)Nc1ccccc1)cccc2)c1ccccc1

InChI:

InChI=1/C22H20N2O3S/c25-22(23-19-11-3-1-4-12-19)21-15-17-9-7-8-10-18(17)16-24(21)28(26,27)20-13-5-2-6-14-20/h1-14,21H,15-16H2,(H,23,25)/t21-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.582 kcal/mol

Physical Properties
Molecular Weight: 392.479 g/mol	logS: -5.24664	SlogP: 3.70727	Reactive groups: 0

Topological Properties
Globularity: 0.179172	Sterimol/B1: 3.31976	Sterimol/B2: 3.7861	Sterimol/B3: 5.48018
Sterimol/B4: 7.22897	Sterimol/L: 16.4516

Surface and Volume Properties
Accessible surface: 610.241	Positive charged surface: 340.118	Negative charged surface: 270.123	Volume: 359.5
Hydrophobic surface: 544.709	Hydrophilic surface: 65.532

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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: no related molecules available.