MMsINC Database Search


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MMsINC code: MMs02178629

Type: Ionized
Formula: C₂₀H₁₁N₂O₃S-

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)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.043 kcal/mol

Physical Properties
Molecular Weight: 359.385 g/mol	logS: -6.37691	SlogP: 3.9935	Reactive groups: 0

Topological Properties
Globularity: 0.00625639	Sterimol/B1: 2.76327	Sterimol/B2: 3.20407	Sterimol/B3: 3.36187
Sterimol/B4: 8.84072	Sterimol/L: 15.4894

Surface and Volume Properties
Accessible surface: 556.249	Positive charged surface: 226.793	Negative charged surface: 307.313	Volume: 308.5
Hydrophobic surface: 401.5	Hydrophilic surface: 154.749

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 3	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

search links for this molecule:

Parent related molecule:

MMs02178628
MDPI-ZINC03845323