MMsINC Database Search


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MMsINC code: MMs02109587

Type: Neutral
Formula: C₂₁H₁₇N₃O₄S

SMILES:

S(=O)(=O)(n1c2ncccc2cc1C(=O)Nc1ccc(OC)cc1)c1ccccc1

InChI:

InChI=1/C21H17N3O4S/c1-28-17-11-9-16(10-12-17)23-21(25)19-14-15-6-5-13-22-20(15)24(19)29(26,27)18-7-3-2-4-8-18/h2-14H,1H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=127.2 kcal/mol

Physical Properties
Molecular Weight: 407.45 g/mol	logS: -6.24051	SlogP: 3.5342	Reactive groups: 0

Topological Properties
Globularity: 0.0482049	Sterimol/B1: 3.54995	Sterimol/B2: 3.98664	Sterimol/B3: 5.75818
Sterimol/B4: 6.16037	Sterimol/L: 17.7285

Surface and Volume Properties
Accessible surface: 625.101	Positive charged surface: 356.045	Negative charged surface: 263.352	Volume: 358.125
Hydrophobic surface: 532.306	Hydrophilic surface: 92.795

Pharmacophoric Properties
Hydrogen bond donors: 1	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.