MMsINC Database Search


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MMsINC code: MMs01811474

Type: Neutral
Formula: C₂₁H₂₀N₄O₂S₂

SMILES:

s1cccc1CNc1nc2c(nc1NS(=O)(=O)c1ccc(cc1C)C)cccc2

InChI:

InChI=1/C21H20N4O2S2/c1-14-9-10-19(15(2)12-14)29(26,27)25-21-20(22-13-16-6-5-11-28-16)23-17-7-3-4-8-18(17)24-21/h3-12H,13H2,1-2H3,(H,22,23)(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.2177 kcal/mol

Physical Properties
Molecular Weight: 424.549 g/mol	logS: -4.97386	SlogP: 4.98744	Reactive groups: 0

Topological Properties
Globularity: 0.127943	Sterimol/B1: 2.4219	Sterimol/B2: 3.49259	Sterimol/B3: 6.83655
Sterimol/B4: 9.58565	Sterimol/L: 16.3401

Surface and Volume Properties
Accessible surface: 666.554	Positive charged surface: 349.36	Negative charged surface: 317.194	Volume: 381.25
Hydrophobic surface: 555.183	Hydrophilic surface: 111.371

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: 1

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Ions/Tautomers related molecules: no related molecules available.