MMsINC Database Search


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MMsINC code: MMs02008982

Type: Neutral
Formula: C₂₀H₁₅N₃OS

SMILES:

s1cccc1\C=C\C(=O)Nc1ccc(cc1)-c1[nH]c2c(n1)cccc2

InChI:

InChI=1/C20H15N3OS/c24-19(12-11-16-4-3-13-25-16)21-15-9-7-14(8-10-15)20-22-17-5-1-2-6-18(17)23-20/h1-13H,(H,21,24)(H,22,23)/b12-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.8734 kcal/mol

Physical Properties
Molecular Weight: 345.426 g/mol	logS: -6.77272	SlogP: 4.9433	Reactive groups: 0

Topological Properties
Globularity: 0.0053353	Sterimol/B1: 2.35354	Sterimol/B2: 2.96836	Sterimol/B3: 4.27327
Sterimol/B4: 4.47448	Sterimol/L: 21.8147

Surface and Volume Properties
Accessible surface: 615.316	Positive charged surface: 305.321	Negative charged surface: 309.995	Volume: 324.75
Hydrophobic surface: 534.906	Hydrophilic surface: 80.41

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.