MMsINC Database Search


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MMsINC code: MMs02018035

Type: Neutral
Formula: C₂₁H₂₄N₂O₂S

SMILES:

S(Cc1ccc(cc1)C)C1=NCCN1C(=O)Cc1ccc(OCC)cc1

InChI:

InChI=1/C21H24N2O2S/c1-3-25-19-10-8-17(9-11-19)14-20(24)23-13-12-22-21(23)26-15-18-6-4-16(2)5-7-18/h4-11H,3,12-15H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.1299 kcal/mol

Physical Properties
Molecular Weight: 368.501 g/mol	logS: -5.78466	SlogP: 4.33419	Reactive groups: 0

Topological Properties
Globularity: 0.0620482	Sterimol/B1: 3.49451	Sterimol/B2: 3.91191	Sterimol/B3: 4.36323
Sterimol/B4: 9.41952	Sterimol/L: 18.5689

Surface and Volume Properties
Accessible surface: 681.787	Positive charged surface: 467.206	Negative charged surface: 214.581	Volume: 363.125
Hydrophobic surface: 588.798	Hydrophilic surface: 92.989

Pharmacophoric Properties
Hydrogen bond donors: 0	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.