MMsINC Database Search


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MMsINC code: MMs03648657

Type: Neutral
Formula: C₂₁H₂₂N₂O₃S

SMILES:

S(=O)(=O)(NC(C(=O)NC(C)c1ccccc1)C)c1cc2c(cc1)cccc2

InChI:

InChI=1/C21H22N2O3S/c1-15(17-8-4-3-5-9-17)22-21(24)16(2)23-27(25,26)20-13-12-18-10-6-7-11-19(18)14-20/h3-16,23H,1-2H3,(H,22,24)/t15-,16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.5523 kcal/mol

Physical Properties
Molecular Weight: 382.484 g/mol	logS: -5.69563	SlogP: 3.4795	Reactive groups: 0

Topological Properties
Globularity: 0.0732681	Sterimol/B1: 2.35897	Sterimol/B2: 4.26139	Sterimol/B3: 5.08103
Sterimol/B4: 6.73119	Sterimol/L: 16.8615

Surface and Volume Properties
Accessible surface: 644.184	Positive charged surface: 334.217	Negative charged surface: 302.658	Volume: 361.125
Hydrophobic surface: 499.648	Hydrophilic surface: 144.536

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.