MMsINC Database Search


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MMsINC code: MMs00945588

Type: Neutral
Formula: C₂₁H₁₉N₃O₃S

SMILES:

S(=O)(=O)(Nc1ccc(OCC)cc1)c1cc2nc([nH]c2cc1)-c1ccccc1

InChI:

InChI=1/C21H19N3O3S/c1-2-27-17-10-8-16(9-11-17)24-28(25,26)18-12-13-19-20(14-18)23-21(22-19)15-6-4-3-5-7-15/h3-14,24H,2H2,1H3,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.7651 kcal/mol

Physical Properties
Molecular Weight: 393.467 g/mol	logS: -6.52967	SlogP: 4.4294	Reactive groups: 0

Topological Properties
Globularity: 0.0707537	Sterimol/B1: 2.26918	Sterimol/B2: 4.15823	Sterimol/B3: 4.17405
Sterimol/B4: 9.71195	Sterimol/L: 18.8338

Surface and Volume Properties
Accessible surface: 653.244	Positive charged surface: 375.377	Negative charged surface: 277.867	Volume: 357.625
Hydrophobic surface: 507.934	Hydrophilic surface: 145.31

Pharmacophoric Properties
Hydrogen bond donors: 3	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.