MMsINC Database Search


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MMsINC code: MMs02178628

Type: Neutral
Formula: C₂₀H₁₂N₂O₃S

SMILES:

S(O)(=O)(=O)c1cc2nc3c4c(c5c(c3nc2cc1)cccc5)cccc4

InChI:

InChI=1/C20H12N2O3S/c23-26(24,25)12-9-10-17-18(11-12)22-20-16-8-4-2-6-14(16)13-5-1-3-7-15(13)19(20)21-17/h1-11H,(H,23,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.899 kcal/mol

Physical Properties
Molecular Weight: 360.393 g/mol	logS: -6.30539	SlogP: 3.7704	Reactive groups: 0

Topological Properties
Globularity: 0.00852364	Sterimol/B1: 2.659	Sterimol/B2: 2.9275	Sterimol/B3: 3.40952
Sterimol/B4: 8.65833	Sterimol/L: 15.5783

Surface and Volume Properties
Accessible surface: 556.2	Positive charged surface: 245.85	Negative charged surface: 288.208	Volume: 309
Hydrophobic surface: 397.24	Hydrophilic surface: 158.96

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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

MMs02178629
MDPI-ZINC03845323