MMsINC Database Search


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MMsINC code: MMs03793074

Type: Neutral
Formula: C₂₂H₁₆ClNO₃S

SMILES:

Clc1cc(ccc1)C1N(Cc2ccccc2)C(=O)C(O)=C1C(=O)c1sccc1

InChI:

InChI=1/C22H16ClNO3S/c23-16-9-4-8-15(12-16)19-18(20(25)17-10-5-11-28-17)21(26)22(27)24(19)13-14-6-2-1-3-7-14/h1-12,19,26H,13H2/t19-/m1/s1


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.0755 kcal/mol

Physical Properties
Molecular Weight: 409.893 g/mol	logS: -6.17146	SlogP: 5.5419	Reactive groups: 1

Topological Properties
Globularity: 0.144615	Sterimol/B1: 4.14971	Sterimol/B2: 4.58873	Sterimol/B3: 5.18558
Sterimol/B4: 5.70421	Sterimol/L: 15.6301

Surface and Volume Properties
Accessible surface: 589.332	Positive charged surface: 285.554	Negative charged surface: 303.778	Volume: 363.5
Hydrophobic surface: 474.207	Hydrophilic surface: 115.125

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs03793075
PUBCHEM-ZINC06554134