MMsINC Database Search


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MMsINC code: MMs00245914

Type: Neutral
Formula: C₂₁H₁₉N₃O₃S₂

SMILES:

s1cccc1CN(S(=O)(=O)c1ccc(cc1)C)CC=1NC(=O)c2c(N=1)cccc2

InChI:

InChI=1/C21H19N3O3S2/c1-15-8-10-17(11-9-15)29(26,27)24(13-16-5-4-12-28-16)14-20-22-19-7-3-2-6-18(19)21(25)23-20/h2-12H,13-14H2,1H3,(H,22,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.9397 kcal/mol

Physical Properties
Molecular Weight: 425.533 g/mol	logS: -5.94784	SlogP: 3.98742	Reactive groups: 0

Topological Properties
Globularity: 0.136926	Sterimol/B1: 2.38657	Sterimol/B2: 3.9224	Sterimol/B3: 4.47358
Sterimol/B4: 8.98115	Sterimol/L: 15.3304

Surface and Volume Properties
Accessible surface: 604.285	Positive charged surface: 319.561	Negative charged surface: 284.724	Volume: 380.125
Hydrophobic surface: 477.598	Hydrophilic surface: 126.687

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.