MMsINC Database Search


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MMsINC code: MMs02029299

Type: Neutral
Formula: C₂₁H₂₁N₃O₃S

SMILES:

S(CC(=O)Nc1cc2OCCOc2cc1)c1nccn1-c1cc(ccc1C)C

InChI:

InChI=1/C21H21N3O3S/c1-14-3-4-15(2)17(11-14)24-8-7-22-21(24)28-13-20(25)23-16-5-6-18-19(12-16)27-10-9-26-18/h3-8,11-12H,9-10,13H2,1-2H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=127.185 kcal/mol

Physical Properties
Molecular Weight: 395.483 g/mol	logS: -6.21053	SlogP: 3.99114	Reactive groups: 0

Topological Properties
Globularity: 0.053135	Sterimol/B1: 2.48812	Sterimol/B2: 2.57229	Sterimol/B3: 6.35784
Sterimol/B4: 8.2932	Sterimol/L: 20.1089

Surface and Volume Properties
Accessible surface: 676.447	Positive charged surface: 459.646	Negative charged surface: 216.801	Volume: 368.75
Hydrophobic surface: 569.084	Hydrophilic surface: 107.363

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.