MMsINC Database Search


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MMsINC code: MMs02949711

Type: Neutral
Formula: C₁₉H₂₂N₂O₄S

SMILES:

S(=O)(=O)(N(C(C(=O)Nc1cc(ccc1)C(=O)C)C)c1ccc(cc1)C)C

InChI:

InChI=1/C19H22N2O4S/c1-13-8-10-18(11-9-13)21(26(4,24)25)14(2)19(23)20-17-7-5-6-16(12-17)15(3)22/h5-12,14H,1-4H3,(H,20,23)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.517 kcal/mol

Physical Properties
Molecular Weight: 374.461 g/mol	logS: -4.40827	SlogP: 2.99082	Reactive groups: 0

Topological Properties
Globularity: 0.101121	Sterimol/B1: 1.969	Sterimol/B2: 4.09043	Sterimol/B3: 4.37639
Sterimol/B4: 9.37571	Sterimol/L: 14.4566

Surface and Volume Properties
Accessible surface: 622.294	Positive charged surface: 348.987	Negative charged surface: 273.307	Volume: 348.875
Hydrophobic surface: 487.386	Hydrophilic surface: 134.908

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.