MMsINC Database Search


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MMsINC code: MMs02002434

Type: Neutral
Formula: C₂₀H₂₁N₃O₂S

SMILES:

S(CC(=O)Nc1ccc(cc1)C)c1nccn1-c1ccc(OCC)cc1

InChI:

InChI=1/C20H21N3O2S/c1-3-25-18-10-8-17(9-11-18)23-13-12-21-20(23)26-14-19(24)22-16-6-4-15(2)5-7-16/h4-13H,3,14H2,1-2H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.196 kcal/mol

Physical Properties
Molecular Weight: 367.473 g/mol	logS: -6.17805	SlogP: 4.31022	Reactive groups: 0

Topological Properties
Globularity: 0.0229735	Sterimol/B1: 2.33256	Sterimol/B2: 3.05589	Sterimol/B3: 3.42191
Sterimol/B4: 11.2755	Sterimol/L: 19.1197

Surface and Volume Properties
Accessible surface: 674.134	Positive charged surface: 433.589	Negative charged surface: 240.544	Volume: 355.125
Hydrophobic surface: 543.19	Hydrophilic surface: 130.944

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.