MMsINC Database Search


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MMsINC code: MMs02682497

Type: Neutral
Formula: C₁₉H₁₅N₃OS

SMILES:

s1c2nc3cc(ccc3cc2cc1C(=O)NCc1cccnc1)C

InChI:

InChI=1/C19H15N3OS/c1-12-4-5-14-8-15-9-17(24-19(15)22-16(14)7-12)18(23)21-11-13-3-2-6-20-10-13/h2-10H,11H2,1H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.3268 kcal/mol

Physical Properties
Molecular Weight: 333.415 g/mol	logS: -5.52108	SlogP: 4.34932	Reactive groups: 0

Topological Properties
Globularity: 0.0211191	Sterimol/B1: 2.41955	Sterimol/B2: 3.53984	Sterimol/B3: 3.6947
Sterimol/B4: 6.50092	Sterimol/L: 18.9345

Surface and Volume Properties
Accessible surface: 590.529	Positive charged surface: 334.845	Negative charged surface: 245.329	Volume: 312.375
Hydrophobic surface: 493.294	Hydrophilic surface: 97.235

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.