MMsINC Database Search


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MMsINC code: MMs00945593

Type: Neutral
Formula: C₂₀H₁₈N₄O₄S

SMILES:

S(=O)(=O)(Nc1cc2nc([nH]c2cc1)-c1cccnc1)c1cc(OC)ccc1OC

InChI:

InChI=1/C20H18N4O4S/c1-27-15-6-8-18(28-2)19(11-15)29(25,26)24-14-5-7-16-17(10-14)23-20(22-16)13-4-3-9-21-12-13/h3-12,24H,1-2H3,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.03 kcal/mol

Physical Properties
Molecular Weight: 410.454 g/mol	logS: -4.9947	SlogP: 3.4429	Reactive groups: 0

Topological Properties
Globularity: 0.104516	Sterimol/B1: 2.10222	Sterimol/B2: 3.79026	Sterimol/B3: 4.67004
Sterimol/B4: 8.21912	Sterimol/L: 18.0255

Surface and Volume Properties
Accessible surface: 619.109	Positive charged surface: 412.603	Negative charged surface: 206.506	Volume: 356.25
Hydrophobic surface: 481.987	Hydrophilic surface: 137.122

Pharmacophoric Properties
Hydrogen bond donors: 3	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.