MMsINC Database Search


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MMsINC code: MMs00961776

Type: Neutral
Formula: C₁₈H₁₆ClNO₄S

SMILES:

Clc1ccc(S(=O)(=O)C2(CC2)C(=O)Nc2cc(ccc2)C(=O)C)cc1

InChI:

InChI=1/C18H16ClNO4S/c1-12(21)13-3-2-4-15(11-13)20-17(22)18(9-10-18)25(23,24)16-7-5-14(19)6-8-16/h2-8,11H,9-10H2,1H3,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.5548 kcal/mol

Physical Properties
Molecular Weight: 377.848 g/mol	logS: -5.12094	SlogP: 3.4876	Reactive groups: 0

Topological Properties
Globularity: 0.123943	Sterimol/B1: 3.76307	Sterimol/B2: 5.0822	Sterimol/B3: 5.75605
Sterimol/B4: 6.44517	Sterimol/L: 15.2351

Surface and Volume Properties
Accessible surface: 594.866	Positive charged surface: 267.204	Negative charged surface: 327.662	Volume: 328.625
Hydrophobic surface: 447.053	Hydrophilic surface: 147.813

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.