MMsINC Database Search


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MMsINC code: MMs02002442

Type: Neutral
Formula: C₂₀H₁₉N₃O₄S

SMILES:

S(CC(=O)Nc1cc2OCOc2cc1)c1nccn1-c1ccc(OCC)cc1

InChI:

InChI=1/C20H19N3O4S/c1-2-25-16-6-4-15(5-7-16)23-10-9-21-20(23)28-12-19(24)22-14-3-8-17-18(11-14)27-13-26-17/h3-11H,2,12-13H2,1H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.234 kcal/mol

Physical Properties
Molecular Weight: 397.455 g/mol	logS: -5.65923	SlogP: 3.7305	Reactive groups: 0

Topological Properties
Globularity: 0.0222595	Sterimol/B1: 2.33566	Sterimol/B2: 3.07795	Sterimol/B3: 3.42644
Sterimol/B4: 11.1285	Sterimol/L: 20.3173

Surface and Volume Properties
Accessible surface: 688.555	Positive charged surface: 455.686	Negative charged surface: 232.869	Volume: 361.625
Hydrophobic surface: 501.463	Hydrophilic surface: 187.092

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.