MMsINC Database Search


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MMsINC code: MMs02002294

Type: Neutral
Formula: C₂₀H₁₉N₃O₃S

SMILES:

S(CC(=O)NCc1cc2OCOc2cc1)c1nccn1-c1cc(ccc1)C

InChI:

InChI=1/C20H19N3O3S/c1-14-3-2-4-16(9-14)23-8-7-21-20(23)27-12-19(24)22-11-15-5-6-17-18(10-15)26-13-25-17/h2-10H,11-13H2,1H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.2397 kcal/mol

Physical Properties
Molecular Weight: 381.456 g/mol	logS: -5.6996	SlogP: 3.58432	Reactive groups: 0

Topological Properties
Globularity: 0.0398903	Sterimol/B1: 2.98649	Sterimol/B2: 3.26574	Sterimol/B3: 4.85621
Sterimol/B4: 6.82062	Sterimol/L: 21.3249

Surface and Volume Properties
Accessible surface: 672.447	Positive charged surface: 435.851	Negative charged surface: 236.596	Volume: 355.625
Hydrophobic surface: 508.159	Hydrophilic surface: 164.288

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.