MMsINC Database Search


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MMsINC code: MMs03256731

Type: Neutral
Formula: C₂₂H₁₈N₃OS+

SMILES:

s1cccc1C(=O)C=1n2c3c([n+](c2NC=1C)Cc1ccccc1)cccc3

InChI:

InChI=1/C22H17N3OS/c1-15-20(21(26)19-12-7-13-27-19)25-18-11-6-5-10-17(18)24(22(25)23-15)14-16-8-3-2-4-9-16/h2-13H,14H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.7618 kcal/mol

Physical Properties
Molecular Weight: 372.472 g/mol	logS: -6.43335	SlogP: 4.8019	Reactive groups: 1

Topological Properties
Globularity: 0.228056	Sterimol/B1: 2.25189	Sterimol/B2: 2.56056	Sterimol/B3: 6.1483
Sterimol/B4: 9.77139	Sterimol/L: 14.369

Surface and Volume Properties
Accessible surface: 603.435	Positive charged surface: 332.95	Negative charged surface: 270.485	Volume: 356.25
Hydrophobic surface: 532.441	Hydrophilic surface: 70.994

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 3
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: 0

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Ions/Tautomers related molecules: no related molecules available.