MMsINC Database Search


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MMsINC code: MMs01280214

Type: Neutral
Formula: C₂₀H₂₀N₂O₃S

SMILES:

S(=O)(=O)(NCC(=O)Nc1c(cccc1C)C)c1cc2c(cc1)cccc2

InChI:

InChI=1/C20H20N2O3S/c1-14-6-5-7-15(2)20(14)22-19(23)13-21-26(24,25)18-11-10-16-8-3-4-9-17(16)12-18/h3-12,21H,13H2,1-2H3,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.2073 kcal/mol

Physical Properties
Molecular Weight: 368.457 g/mol	logS: -5.41811	SlogP: 3.37364	Reactive groups: 0

Topological Properties
Globularity: 0.101392	Sterimol/B1: 2.4641	Sterimol/B2: 2.62308	Sterimol/B3: 6.58776
Sterimol/B4: 6.66766	Sterimol/L: 17.5862

Surface and Volume Properties
Accessible surface: 618.597	Positive charged surface: 327.467	Negative charged surface: 280.544	Volume: 340.625
Hydrophobic surface: 506.397	Hydrophilic surface: 112.2

Pharmacophoric Properties
Hydrogen bond donors: 2	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.