MMsINC Database Search


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MMsINC code: MMs02682496

Type: Neutral
Formula: C₁₉H₁₅N₃OS

SMILES:

s1c2nc3cc(ccc3cc2cc1C(=O)NCc1ncccc1)C

InChI:

InChI=1/C19H15N3OS/c1-12-5-6-13-9-14-10-17(24-19(14)22-16(13)8-12)18(23)21-11-15-4-2-3-7-20-15/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)=69.6765 kcal/mol

Physical Properties
Molecular Weight: 333.415 g/mol	logS: -5.674	SlogP: 4.34932	Reactive groups: 0

Topological Properties
Globularity: 0.0210217	Sterimol/B1: 2.4044	Sterimol/B2: 3.4262	Sterimol/B3: 3.80498
Sterimol/B4: 6.60794	Sterimol/L: 18.9463

Surface and Volume Properties
Accessible surface: 593.155	Positive charged surface: 325.567	Negative charged surface: 257.233	Volume: 313.25
Hydrophobic surface: 498.791	Hydrophilic surface: 94.364

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.