MMsINC Database Search


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MMsINC code: MMs03771448

Type: Neutral
Formula: C₁₇H₁₆ClNO₅S

SMILES:

Clc1ccc(NC(=O)CS(=O)(=O)c2ccc(cc2)C)cc1C(OC)=O

InChI:

InChI=1/C17H16ClNO5S/c1-11-3-6-13(7-4-11)25(22,23)10-16(20)19-12-5-8-15(18)14(9-12)17(21)24-2/h3-9H,10H2,1-2H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.4567 kcal/mol

Physical Properties
Molecular Weight: 381.836 g/mol	logS: -5.11194	SlogP: 2.84742	Reactive groups: 0

Topological Properties
Globularity: 0.0315444	Sterimol/B1: 2.79519	Sterimol/B2: 4.48572	Sterimol/B3: 5.38211
Sterimol/B4: 5.53865	Sterimol/L: 18.8723

Surface and Volume Properties
Accessible surface: 629.53	Positive charged surface: 347.524	Negative charged surface: 282.006	Volume: 322.375
Hydrophobic surface: 504.169	Hydrophilic surface: 125.361

Pharmacophoric Properties
Hydrogen bond donors: 1	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.