MMsINC Database Search


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MMsINC code: MMs02731465

Type: Neutral
Formula: C₂₀H₁₇N₃O₂S

SMILES:

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

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.0937 kcal/mol

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

Topological Properties
Globularity: 0.116112	Sterimol/B1: 2.1447	Sterimol/B2: 3.79464	Sterimol/B3: 5.22604
Sterimol/B4: 8.05115	Sterimol/L: 16.2073

Surface and Volume Properties
Accessible surface: 606.321	Positive charged surface: 327.899	Negative charged surface: 278.422	Volume: 335.5
Hydrophobic surface: 498.663	Hydrophilic surface: 107.658

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.