MMsINC Database Search


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MMsINC code: MMs01628027

Type: Neutral
Formula: C₂₁H₂₀N₂O₄S

SMILES:

S(=O)(=O)(N(C)c1ccc(OC(=O)c2ccncc2)cc1)c1cc(C)c(cc1)C

InChI:

InChI=1/C21H20N2O4S/c1-15-4-9-20(14-16(15)2)28(25,26)23(3)18-5-7-19(8-6-18)27-21(24)17-10-12-22-13-11-17/h4-14H,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.198 kcal/mol

Physical Properties
Molecular Weight: 396.467 g/mol	logS: -4.92606	SlogP: 3.74274	Reactive groups: 0

Topological Properties
Globularity: 0.0563717	Sterimol/B1: 2.37185	Sterimol/B2: 2.86077	Sterimol/B3: 4.84034
Sterimol/B4: 8.15604	Sterimol/L: 19.5615

Surface and Volume Properties
Accessible surface: 657.788	Positive charged surface: 409.02	Negative charged surface: 248.768	Volume: 364.375
Hydrophobic surface: 561.706	Hydrophilic surface: 96.082

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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: no related molecules available.