MMsINC Database Search


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MMsINC code: MMs01860565

Type: Neutral
Formula: C₁₉H₁₅N₃O₃S

SMILES:

S(CC(=O)Nc1cc(OC)ccc1)c1ncnc2c1oc1c2cccc1

InChI:

InChI=1/C19H15N3O3S/c1-24-13-6-4-5-12(9-13)22-16(23)10-26-19-18-17(20-11-21-19)14-7-2-3-8-15(14)25-18/h2-9,11H,10H2,1H3,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.9091 kcal/mol

Physical Properties
Molecular Weight: 365.413 g/mol	logS: -6.92802	SlogP: 4.1154	Reactive groups: 0

Topological Properties
Globularity: 0.0100131	Sterimol/B1: 2.00056	Sterimol/B2: 3.70086	Sterimol/B3: 4.6362
Sterimol/B4: 5.31576	Sterimol/L: 21.7951

Surface and Volume Properties
Accessible surface: 631.881	Positive charged surface: 401.031	Negative charged surface: 224.306	Volume: 328.5
Hydrophobic surface: 468.124	Hydrophilic surface: 163.757

Pharmacophoric Properties
Hydrogen bond donors: 1	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.