MMsINC Database Search


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MMsINC code: MMs01276743

Type: Neutral
Formula: C₁₉H₂₁NO₃S

SMILES:

S(=O)(=O)(CCC(=O)Nc1cc2CCCc2cc1)c1ccc(cc1)C

InChI:

InChI=1/C19H21NO3S/c1-14-5-9-18(10-6-14)24(22,23)12-11-19(21)20-17-8-7-15-3-2-4-16(15)13-17/h5-10,13H,2-4,11-12H2,1H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.0951 kcal/mol

Physical Properties
Molecular Weight: 343.447 g/mol	logS: -5.23886	SlogP: 3.28616	Reactive groups: 0

Topological Properties
Globularity: 0.0373624	Sterimol/B1: 2.19976	Sterimol/B2: 3.43039	Sterimol/B3: 4.03786
Sterimol/B4: 6.39699	Sterimol/L: 20.1744

Surface and Volume Properties
Accessible surface: 621.234	Positive charged surface: 371.821	Negative charged surface: 249.413	Volume: 327.25
Hydrophobic surface: 521.653	Hydrophilic surface: 99.581

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.