MMsINC Database Search


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MMsINC code: MMs02030605

Type: Neutral
Formula: C₂₁H₁₇N₃O₃S

SMILES:

S(=O)(=O)(CC(=O)Nc1ccc(cc1)-c1[nH]c2c(n1)cccc2)c1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.0245 kcal/mol

Physical Properties
Molecular Weight: 391.451 g/mol	logS: -6.62736	SlogP: 3.6423	Reactive groups: 0

Topological Properties
Globularity: 0.0168005	Sterimol/B1: 3.10542	Sterimol/B2: 4.1138	Sterimol/B3: 4.17255
Sterimol/B4: 4.47227	Sterimol/L: 22.6788

Surface and Volume Properties
Accessible surface: 663.025	Positive charged surface: 347.179	Negative charged surface: 315.846	Volume: 352.75
Hydrophobic surface: 532.348	Hydrophilic surface: 130.677

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.