MMsINC Database Search


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MMsINC code: MMs01308315

Type: Neutral
Formula: C₂₀H₁₅N₃OS

SMILES:

s1cccc1-c1nc2c(cccc2)c(c1)C(=O)Nc1ncc(cc1)C

InChI:

InChI=1/C20H15N3OS/c1-13-8-9-19(21-12-13)23-20(24)15-11-17(18-7-4-10-25-18)22-16-6-3-2-5-14(15)16/h2-12H,1H3,(H,21,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.6413 kcal/mol

Physical Properties
Molecular Weight: 345.426 g/mol	logS: -5.17473	SlogP: 4.91902	Reactive groups: 0

Topological Properties
Globularity: 0.00289847	Sterimol/B1: 2.06788	Sterimol/B2: 2.48849	Sterimol/B3: 6.34138
Sterimol/B4: 7.08771	Sterimol/L: 16.934

Surface and Volume Properties
Accessible surface: 601.568	Positive charged surface: 320.531	Negative charged surface: 275.796	Volume: 324
Hydrophobic surface: 536.283	Hydrophilic surface: 65.285

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.