MMsINC Database Search


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MMsINC code: MMs02002660

Type: Neutral
Formula: C₂₁H₂₁N₃O₄S

SMILES:

S(CC(=O)NCc1cc2OCOc2cc1)c1nccn1-c1ccc(OCC)cc1

InChI:

InChI=1/C21H21N3O4S/c1-2-26-17-6-4-16(5-7-17)24-10-9-22-21(24)29-13-20(25)23-12-15-3-8-18-19(11-15)28-14-27-18/h3-11H,2,12-14H2,1H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.2405 kcal/mol

Physical Properties
Molecular Weight: 411.482 g/mol	logS: -5.60327	SlogP: 3.6746	Reactive groups: 0

Topological Properties
Globularity: 0.0309763	Sterimol/B1: 2.40579	Sterimol/B2: 3.57009	Sterimol/B3: 4.0781
Sterimol/B4: 10.0346	Sterimol/L: 22.3361

Surface and Volume Properties
Accessible surface: 718.338	Positive charged surface: 480.822	Negative charged surface: 237.516	Volume: 379.75
Hydrophobic surface: 523.011	Hydrophilic surface: 195.327

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.