MMsINC Database Search


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MMsINC code: MMs03493435

Type: Neutral
Formula: C₂₀H₁₉N₃O₄S₂

SMILES:

s1ccnc1NS(=O)(=O)c1ccc(NC(=O)\C=C\c2ccccc2OCC)cc1

InChI:

InChI=1/C20H19N3O4S2/c1-2-27-18-6-4-3-5-15(18)7-12-19(24)22-16-8-10-17(11-9-16)29(25,26)23-20-21-13-14-28-20/h3-14H,2H2,1H3,(H,21,23)(H,22,24)/b12-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.4546 kcal/mol

Physical Properties
Molecular Weight: 429.521 g/mol	logS: -5.37149	SlogP: 3.9945	Reactive groups: 0

Topological Properties
Globularity: 0.0201064	Sterimol/B1: 2.11894	Sterimol/B2: 3.38018	Sterimol/B3: 3.98934
Sterimol/B4: 8.85153	Sterimol/L: 19.4734

Surface and Volume Properties
Accessible surface: 695.039	Positive charged surface: 389.926	Negative charged surface: 305.112	Volume: 373.875
Hydrophobic surface: 508.731	Hydrophilic surface: 186.308

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.