MMsINC Database Search


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MMsINC code: MMs02031184

Type: Neutral
Formula: C₂₁H₁₇N₃O₃S

SMILES:

S(=O)(=O)(C)c1cc(ccc1)C(=O)Nc1ccc(cc1)-c1[nH]c2c(n1)cccc2

InChI:

InChI=1/C21H17N3O3S/c1-28(26,27)17-6-4-5-15(13-17)21(25)22-16-11-9-14(10-12-16)20-23-18-7-2-3-8-19(18)24-20/h2-13H,1H3,(H,22,25)(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.8508 kcal/mol

Physical Properties
Molecular Weight: 391.451 g/mol	logS: -6.60092	SlogP: 3.8857	Reactive groups: 0

Topological Properties
Globularity: 0.0205292	Sterimol/B1: 2.08679	Sterimol/B2: 2.95451	Sterimol/B3: 4.3838
Sterimol/B4: 6.13948	Sterimol/L: 21.1701

Surface and Volume Properties
Accessible surface: 647.186	Positive charged surface: 329.865	Negative charged surface: 317.322	Volume: 352
Hydrophobic surface: 509.574	Hydrophilic surface: 137.612

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.