MMsINC Database Search


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MMsINC code: MMs02094802

Type: Neutral
Formula: C₂₁H₂₁N₃O₂S

SMILES:

s1cccc1-c1nc(ncc1)-c1ccc(OCC(=O)NC2CCCC2)cc1

InChI:

InChI=1/C21H21N3O2S/c25-20(23-16-4-1-2-5-16)14-26-17-9-7-15(8-10-17)21-22-12-11-18(24-21)19-6-3-13-27-19/h3,6-13,16H,1-2,4-5,14H2,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.5273 kcal/mol

Physical Properties
Molecular Weight: 379.484 g/mol	logS: -6.17	SlogP: 4.3097	Reactive groups: 0

Topological Properties
Globularity: 0.0139502	Sterimol/B1: 2.49351	Sterimol/B2: 3.33871	Sterimol/B3: 3.49714
Sterimol/B4: 8.75053	Sterimol/L: 20.7647

Surface and Volume Properties
Accessible surface: 678.596	Positive charged surface: 410.146	Negative charged surface: 262.885	Volume: 361.5
Hydrophobic surface: 597.819	Hydrophilic surface: 80.777

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.