MMsINC Database Search


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MMsINC code: MMs02885630

Type: Neutral
Formula: C₂₀H₁₇N₃O₂S

SMILES:

S(=O)(=O)(Nc1cc2ncn(c2cc1)-c1ccc(cc1)C)c1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.1864 kcal/mol

Physical Properties
Molecular Weight: 363.441 g/mol	logS: -5.65821	SlogP: 4.13472	Reactive groups: 0

Topological Properties
Globularity: 0.0961692	Sterimol/B1: 3.20709	Sterimol/B2: 4.0049	Sterimol/B3: 4.88142
Sterimol/B4: 5.79785	Sterimol/L: 16.9228

Surface and Volume Properties
Accessible surface: 602.977	Positive charged surface: 324.682	Negative charged surface: 278.294	Volume: 335.75
Hydrophobic surface: 494.332	Hydrophilic surface: 108.645

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.