MMsINC Database Search


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MMsINC code: MMs01981528

Type: Neutral
Formula: C₂₂H₁₇N₃O₄S₂

SMILES:

s1ccnc1NS(=O)(=O)c1ccc(NC(=O)c2ccccc2Oc2ccccc2)cc1

InChI:

InChI=1/C22H17N3O4S2/c26-21(19-8-4-5-9-20(19)29-17-6-2-1-3-7-17)24-16-10-12-18(13-11-16)31(27,28)25-22-23-14-15-30-22/h1-15H,(H,23,25)(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.813 kcal/mol

Physical Properties
Molecular Weight: 451.527 g/mol	logS: -6.27079	SlogP: 4.9885	Reactive groups: 0

Topological Properties
Globularity: 0.0453464	Sterimol/B1: 3.44667	Sterimol/B2: 3.46406	Sterimol/B3: 4.26499
Sterimol/B4: 8.21529	Sterimol/L: 19.6341

Surface and Volume Properties
Accessible surface: 692.318	Positive charged surface: 366.313	Negative charged surface: 326.006	Volume: 387.125
Hydrophobic surface: 546.561	Hydrophilic surface: 145.757

Pharmacophoric Properties
Hydrogen bond donors: 2	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: 0

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Ions/Tautomers related molecules: no related molecules available.