MMsINC Database Search


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MMsINC code: MMs00725893

Type: Neutral
Formula: C₁₉H₁₅N₃OS

SMILES:

s1cccc1C(=O)Nc1cc(ccc1)-c1[nH]c2cc(ccc2n1)C

InChI:

InChI=1/C19H15N3OS/c1-12-7-8-15-16(10-12)22-18(21-15)13-4-2-5-14(11-13)20-19(23)17-6-3-9-24-17/h2-11H,1H3,(H,20,23)(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.4783 kcal/mol

Physical Properties
Molecular Weight: 333.415 g/mol	logS: -6.74082	SlogP: 4.85212	Reactive groups: 0

Topological Properties
Globularity: 0.00915393	Sterimol/B1: 2.69347	Sterimol/B2: 3.00581	Sterimol/B3: 3.91416
Sterimol/B4: 7.41397	Sterimol/L: 18.6688

Surface and Volume Properties
Accessible surface: 594.328	Positive charged surface: 302.594	Negative charged surface: 291.734	Volume: 312.625
Hydrophobic surface: 518.646	Hydrophilic surface: 75.682

Pharmacophoric Properties
Hydrogen bond donors: 3	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.