MMsINC Database Search


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MMsINC code: MMs02072584

Type: Neutral
Formula: C₂₁H₁₇N₃O₃S

SMILES:

S1C=C(n2cc(nc12)-c1ccccc1)CC(=O)Nc1cc2OCCOc2cc1

InChI:

InChI=1/C21H17N3O3S/c25-20(22-15-6-7-18-19(10-15)27-9-8-26-18)11-16-13-28-21-23-17(12-24(16)21)14-4-2-1-3-5-14/h1-7,10,12-13H,8-9,11H2,(H,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.875 kcal/mol

Physical Properties
Molecular Weight: 391.451 g/mol	logS: -5.92063	SlogP: 4.2542	Reactive groups: 0

Topological Properties
Globularity: 0.0480566	Sterimol/B1: 2.34424	Sterimol/B2: 3.04353	Sterimol/B3: 4.333
Sterimol/B4: 8.9974	Sterimol/L: 19.125

Surface and Volume Properties
Accessible surface: 652.895	Positive charged surface: 382.278	Negative charged surface: 270.617	Volume: 353.875
Hydrophobic surface: 559.508	Hydrophilic surface: 93.387

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.