MMsINC Database Search


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MMsINC code: MMs00563815

Type: Neutral
Formula: C₂₀H₁₅N₃O₃S

SMILES:

S(=O)(=O)(NC1=CC(=CNC1=O)c1ccncc1)c1c2c(ccc1)cccc2

InChI:

InChI=1/C20H15N3O3S/c24-20-18(12-16(13-22-20)14-8-10-21-11-9-14)23-27(25,26)19-7-3-5-15-4-1-2-6-17(15)19/h1-13,23H,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.6656 kcal/mol

Physical Properties
Molecular Weight: 377.424 g/mol	logS: -4.78544	SlogP: 2.5679	Reactive groups: 0

Topological Properties
Globularity: 0.157406	Sterimol/B1: 2.16443	Sterimol/B2: 4.53572	Sterimol/B3: 6.08658
Sterimol/B4: 6.53873	Sterimol/L: 14.7758

Surface and Volume Properties
Accessible surface: 565.436	Positive charged surface: 308.745	Negative charged surface: 247.435	Volume: 331.5
Hydrophobic surface: 395.123	Hydrophilic surface: 170.313

Pharmacophoric Properties
Hydrogen bond donors: 2	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: no related molecules available.