MMsINC Database Search


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MMsINC code: MMs02073617

Type: Neutral
Formula: C₂₂H₁₉N₃O₃S

SMILES:

S(=O)(=O)(CC)c1ccc(cc1)C(=O)Nc1cc(ccc1)-c1[nH]c2c(n1)cccc2

InChI:

InChI=1/C22H19N3O3S/c1-2-29(27,28)18-12-10-15(11-13-18)22(26)23-17-7-5-6-16(14-17)21-24-19-8-3-4-9-20(19)25-21/h3-14H,2H2,1H3,(H,23,26)(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.4467 kcal/mol

Physical Properties
Molecular Weight: 405.478 g/mol	logS: -6.92813	SlogP: 4.2758	Reactive groups: 0

Topological Properties
Globularity: 0.0217622	Sterimol/B1: 2.33325	Sterimol/B2: 4.20824	Sterimol/B3: 4.58164
Sterimol/B4: 8.22526	Sterimol/L: 20.5369

Surface and Volume Properties
Accessible surface: 678.83	Positive charged surface: 359.494	Negative charged surface: 319.335	Volume: 368.75
Hydrophobic surface: 527.497	Hydrophilic surface: 151.333

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.