MMsINC Database Search


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MMsINC code: MMs00554297

Type: Neutral
Formula: C₂₀H₁₇N₃O₂S

SMILES:

S(=O)(=O)(Nc1cc(ccc1)-c1nc2n(c1)C=CC=C2)c1cc(ccc1)C

InChI:

InChI=1/C20H17N3O2S/c1-15-6-4-9-18(12-15)26(24,25)22-17-8-5-7-16(13-17)19-14-23-11-3-2-10-20(23)21-19/h2-14,22H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.6684 kcal/mol

Physical Properties
Molecular Weight: 363.441 g/mol	logS: -5.14666	SlogP: 4.15682	Reactive groups: 0

Topological Properties
Globularity: 0.17783	Sterimol/B1: 1.969	Sterimol/B2: 3.58822	Sterimol/B3: 6.47838
Sterimol/B4: 7.47855	Sterimol/L: 15.0769

Surface and Volume Properties
Accessible surface: 609.974	Positive charged surface: 317.244	Negative charged surface: 292.729	Volume: 334.25
Hydrophobic surface: 500.324	Hydrophilic surface: 109.65

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.