MMsINC Database Search


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MMsINC code: MMs02609898

Type: Neutral
Formula: C₂₁H₁₆N₄O₂S

SMILES:

S(=O)(=O)(c1cnc(nc1-c1ncccc1)-c1cccnc1)c1ccc(cc1)C

InChI:

InChI=1/C21H16N4O2S/c1-15-7-9-17(10-8-15)28(26,27)19-14-24-21(16-5-4-11-22-13-16)25-20(19)18-6-2-3-12-23-18/h2-14H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.84 kcal/mol

Physical Properties
Molecular Weight: 388.451 g/mol	logS: -5.25957	SlogP: 3.74182	Reactive groups: 0

Topological Properties
Globularity: 0.151891	Sterimol/B1: 2.30812	Sterimol/B2: 3.45194	Sterimol/B3: 6.64517
Sterimol/B4: 7.07766	Sterimol/L: 16.6299

Surface and Volume Properties
Accessible surface: 601.05	Positive charged surface: 373.934	Negative charged surface: 221.367	Volume: 349.25
Hydrophobic surface: 503.988	Hydrophilic surface: 97.062

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 6	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.