MMsINC Database Search


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MMsINC code: MMs02911654

Type: Neutral
Formula: C₂₀H₁₇N₃O₃S

SMILES:

S(=O)(=O)(N1NC(=CC1c1ccccc1O)c1cccnc1)c1ccccc1

InChI:

InChI=1/C20H17N3O3S/c24-20-11-5-4-10-17(20)19-13-18(15-7-6-12-21-14-15)22-23(19)27(25,26)16-8-2-1-3-9-16/h1-14,19,22,24H/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=165.401 kcal/mol

Physical Properties
Molecular Weight: 379.44 g/mol	logS: -3.45008	SlogP: 3.174	Reactive groups: 0

Topological Properties
Globularity: 0.147065	Sterimol/B1: 2.39996	Sterimol/B2: 3.24488	Sterimol/B3: 5.8426
Sterimol/B4: 8.5037	Sterimol/L: 14.7068

Surface and Volume Properties
Accessible surface: 567.595	Positive charged surface: 316.811	Negative charged surface: 250.784	Volume: 337.25
Hydrophobic surface: 433.464	Hydrophilic surface: 134.131

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.