MMsINC Database Search


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MMsINC code: MMs00639978

Type: Neutral
Formula: C₂₃H₂₃N₃O₂S

SMILES:

s1cccc1C(=O)Nc1ccc(N2CCN(CC2)C(=O)c2ccc(cc2)C)cc1

InChI:

InChI=1/C23H23N3O2S/c1-17-4-6-18(7-5-17)23(28)26-14-12-25(13-15-26)20-10-8-19(9-11-20)24-22(27)21-3-2-16-29-21/h2-11,16H,12-15H2,1H3,(H,24,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=188.479 kcal/mol

Physical Properties
Molecular Weight: 405.522 g/mol	logS: -5.54619	SlogP: 4.27122	Reactive groups: 0

Topological Properties
Globularity: 0.0324078	Sterimol/B1: 2.37073	Sterimol/B2: 3.26007	Sterimol/B3: 4.25809
Sterimol/B4: 7.1942	Sterimol/L: 22.449

Surface and Volume Properties
Accessible surface: 688.846	Positive charged surface: 393.9	Negative charged surface: 294.945	Volume: 385.125
Hydrophobic surface: 602.856	Hydrophilic surface: 85.99

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.