MMsINC Database Search


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MMsINC code: MMs00920647

Type: Neutral
Formula: C₂₀H₁₇N₃O₂S

SMILES:

S1C=Cn2c1nc(-c1ccc(cc1)C)c2Nc1cc2OCCOc2cc1

InChI:

InChI=1/C20H17N3O2S/c1-13-2-4-14(5-3-13)18-19(23-8-11-26-20(23)22-18)21-15-6-7-16-17(12-15)25-10-9-24-16/h2-8,11-12,21H,9-10H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=128.451 kcal/mol

Physical Properties
Molecular Weight: 363.441 g/mol	logS: -6.14898	SlogP: 4.90722	Reactive groups: 0

Topological Properties
Globularity: 0.0606698	Sterimol/B1: 2.30585	Sterimol/B2: 3.72969	Sterimol/B3: 3.79191
Sterimol/B4: 10.7723	Sterimol/L: 15.2936

Surface and Volume Properties
Accessible surface: 602.515	Positive charged surface: 356.914	Negative charged surface: 245.601	Volume: 337.5
Hydrophobic surface: 539.965	Hydrophilic surface: 62.55

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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: 0

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Ions/Tautomers related molecules: no related molecules available.