MMsINC Database Search


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MMsINC code: MMs00141830

Type: Neutral
Formula: C₂₁H₁₇N₃O₄S₂

SMILES:

s1ccnc1NS(=O)(=O)c1ccc(NC(=O)COc2cc3c(cc2)cccc3)cc1

InChI:

InChI=1/C21H17N3O4S2/c25-20(14-28-18-8-5-15-3-1-2-4-16(15)13-18)23-17-6-9-19(10-7-17)30(26,27)24-21-22-11-12-29-21/h1-13H,14H2,(H,22,24)(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.2392 kcal/mol

Physical Properties
Molecular Weight: 439.516 g/mol	logS: -6.44278	SlogP: 4.1146	Reactive groups: 0

Topological Properties
Globularity: 0.0170226	Sterimol/B1: 3.31706	Sterimol/B2: 3.92688	Sterimol/B3: 4.5827
Sterimol/B4: 5.48212	Sterimol/L: 21.9024

Surface and Volume Properties
Accessible surface: 695.617	Positive charged surface: 363.595	Negative charged surface: 320.952	Volume: 375.125
Hydrophobic surface: 523.526	Hydrophilic surface: 172.091

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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.