MMsINC Database Search


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MMsINC code: MMs02612223

Type: Neutral
Formula: C₂₁H₂₀N₂O₃S

SMILES:

S(=O)(=O)(C)c1ccc(cc1)CN(C(=O)c1ccccc1)Cc1ncccc1

InChI:

InChI=1/C21H20N2O3S/c1-27(25,26)20-12-10-17(11-13-20)15-23(16-19-9-5-6-14-22-19)21(24)18-7-3-2-4-8-18/h2-14H,15-16H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=132.782 kcal/mol

Physical Properties
Molecular Weight: 380.468 g/mol	logS: -3.99629	SlogP: 3.8605	Reactive groups: 0

Topological Properties
Globularity: 0.0897731	Sterimol/B1: 3.06221	Sterimol/B2: 4.50572	Sterimol/B3: 6.49696
Sterimol/B4: 6.75823	Sterimol/L: 15.3904

Surface and Volume Properties
Accessible surface: 623.505	Positive charged surface: 343.942	Negative charged surface: 279.563	Volume: 355.625
Hydrophobic surface: 517.6	Hydrophilic surface: 105.905

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.