MMsINC Database Search


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MMsINC code: MMs02936980

Type: Neutral
Formula: C₂₁H₂₀N₂O₅S

SMILES:

S(=O)(=O)(N(CC(=O)Nc1ccccc1C(OC)=O)C)c1cc2c(cc1)cccc2

InChI:

InChI=1/C21H20N2O5S/c1-23(14-20(24)22-19-10-6-5-9-18(19)21(25)28-2)29(26,27)17-12-11-15-7-3-4-8-16(15)13-17/h3-13H,14H2,1-2H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.4835 kcal/mol

Physical Properties
Molecular Weight: 412.466 g/mol	logS: -5.55448	SlogP: 2.8856	Reactive groups: 0

Topological Properties
Globularity: 0.0245882	Sterimol/B1: 2.29375	Sterimol/B2: 2.43775	Sterimol/B3: 4.75103
Sterimol/B4: 8.6278	Sterimol/L: 19.0178

Surface and Volume Properties
Accessible surface: 666.58	Positive charged surface: 401.869	Negative charged surface: 253.754	Volume: 372.75
Hydrophobic surface: 558.349	Hydrophilic surface: 108.231

Pharmacophoric Properties
Hydrogen bond donors: 1	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.