MMsINC Database Search


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MMsINC code: MMs00800618

Type: Neutral
Formula: C₂₀H₁₇N₃O₂S

SMILES:

S=C(Nc1cccnc1)NC(=O)c1ccc(OCc2ccccc2)cc1

InChI:

InChI=1/C20H17N3O2S/c24-19(23-20(26)22-17-7-4-12-21-13-17)16-8-10-18(11-9-16)25-14-15-5-2-1-3-6-15/h1-13H,14H2,(H2,22,23,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=153.015 kcal/mol

Physical Properties
Molecular Weight: 363.441 g/mol	logS: -5.3785	SlogP: 4.0538	Reactive groups: 0

Topological Properties
Globularity: 0.0231737	Sterimol/B1: 3.38354	Sterimol/B2: 3.55828	Sterimol/B3: 3.56201
Sterimol/B4: 5.13147	Sterimol/L: 22.4683

Surface and Volume Properties
Accessible surface: 640.091	Positive charged surface: 366.586	Negative charged surface: 273.505	Volume: 340.75
Hydrophobic surface: 506.557	Hydrophilic surface: 133.534

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.