MMsINC Database Search


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MMsINC code: MMs02073613

Type: Neutral
Formula: C₂₂H₁₉N₃O₃S

SMILES:

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

InChI:

InChI=1/C22H19N3O3S/c1-2-29(27,28)18-7-5-6-16(14-18)22(26)23-17-12-10-15(11-13-17)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)=87.3577 kcal/mol

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

Topological Properties
Globularity: 0.0225806	Sterimol/B1: 2.41794	Sterimol/B2: 2.52099	Sterimol/B3: 4.34353
Sterimol/B4: 7.43277	Sterimol/L: 22.2295

Surface and Volume Properties
Accessible surface: 678.714	Positive charged surface: 362.139	Negative charged surface: 316.575	Volume: 370.875
Hydrophobic surface: 526.524	Hydrophilic surface: 152.19

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.