MMsINC Database Search


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MMsINC code: MMs02293819

Type: Neutral
Formula: C₁₈H₁₅N₃O₄S₂

SMILES:

s1c2c(cc1S(=O)(=O)Nc1ncnc3c1cc(OC)c(OC)c3)cccc2

InChI:

InChI=1/C18H15N3O4S2/c1-24-14-8-12-13(9-15(14)25-2)19-10-20-18(12)21-27(22,23)17-7-11-5-3-4-6-16(11)26-17/h3-10H,1-2H3,(H,19,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.5966 kcal/mol

Physical Properties
Molecular Weight: 401.467 g/mol	logS: -6.01997	SlogP: 3.6625	Reactive groups: 0

Topological Properties
Globularity: 0.118581	Sterimol/B1: 2.18777	Sterimol/B2: 3.20402	Sterimol/B3: 6.24897
Sterimol/B4: 7.37232	Sterimol/L: 16.4902

Surface and Volume Properties
Accessible surface: 618.051	Positive charged surface: 378.502	Negative charged surface: 228.484	Volume: 336.25
Hydrophobic surface: 468.951	Hydrophilic surface: 149.1

Pharmacophoric Properties
Hydrogen bond donors: 1	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.