MMsINC Database Search


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MMsINC code: MMs02003791

Type: Neutral
Formula: C₂₁H₁₇N₃O₂S

SMILES:

s1c2ncccc2nc1-c1ccc(NC(=O)c2ccc(OCC)cc2)cc1

InChI:

InChI=1/C21H17N3O2S/c1-2-26-17-11-7-14(8-12-17)19(25)23-16-9-5-15(6-10-16)20-24-18-4-3-13-22-21(18)27-20/h3-13H,2H2,1H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.925 kcal/mol

Physical Properties
Molecular Weight: 375.452 g/mol	logS: -6.60959	SlogP: 5.0093	Reactive groups: 0

Topological Properties
Globularity: 0.00793693	Sterimol/B1: 2.4566	Sterimol/B2: 3.24074	Sterimol/B3: 3.81571
Sterimol/B4: 4.42659	Sterimol/L: 23.2627

Surface and Volume Properties
Accessible surface: 658.458	Positive charged surface: 382.957	Negative charged surface: 275.501	Volume: 349.5
Hydrophobic surface: 536.267	Hydrophilic surface: 122.191

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.