MMsINC Database Search


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MMsINC code: MMs01991699

Type: Neutral
Formula: C₂₁H₂₁N₃O₂S

SMILES:

S(CC(=O)N1CCc2c1cccc2)c1nccn1-c1ccc(OCC)cc1

InChI:

InChI=1/C21H21N3O2S/c1-2-26-18-9-7-17(8-10-18)23-14-12-22-21(23)27-15-20(25)24-13-11-16-5-3-4-6-19(16)24/h3-10,12,14H,2,11,13,15H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.511 kcal/mol

Physical Properties
Molecular Weight: 379.484 g/mol	logS: -5.78201	SlogP: 3.95237	Reactive groups: 0

Topological Properties
Globularity: 0.0194594	Sterimol/B1: 2.72473	Sterimol/B2: 2.81136	Sterimol/B3: 3.41946
Sterimol/B4: 8.54126	Sterimol/L: 19.7559

Surface and Volume Properties
Accessible surface: 668.452	Positive charged surface: 430.902	Negative charged surface: 237.551	Volume: 364.75
Hydrophobic surface: 549.775	Hydrophilic surface: 118.677

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.