MMsINC Database Search


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MMsINC code: MMs03682089

Type: Neutral
Formula: C₂₀H₁₆N₄O₂S

SMILES:

S(=O)(=O)(Nc1n(nc(c1)-c1ccccc1)-c1ccccc1)c1cccnc1

InChI:

InChI=1/C20H16N4O2S/c25-27(26,18-12-7-13-21-15-18)23-20-14-19(16-8-3-1-4-9-16)22-24(20)17-10-5-2-6-11-17/h1-15,23H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.008 kcal/mol

Physical Properties
Molecular Weight: 376.44 g/mol	logS: -4.64893	SlogP: 3.7351	Reactive groups: 0

Topological Properties
Globularity: 0.141921	Sterimol/B1: 3.2824	Sterimol/B2: 3.98997	Sterimol/B3: 4.49532
Sterimol/B4: 9.224	Sterimol/L: 15.2001

Surface and Volume Properties
Accessible surface: 611.559	Positive charged surface: 307.721	Negative charged surface: 303.837	Volume: 340.125
Hydrophobic surface: 511.138	Hydrophilic surface: 100.421

Pharmacophoric Properties
Hydrogen bond donors: 1	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.