MMsINC Database Search


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MMsINC code: MMs01620981

Type: Neutral
Formula: C₁₉H₂₁ClN₂O₄S

SMILES:

Clc1cc(ccc1)C(NC(=O)c1ccc(S(=O)(=O)N2CCOCC2)cc1)C

InChI:

InChI=1/C19H21ClN2O4S/c1-14(16-3-2-4-17(20)13-16)21-19(23)15-5-7-18(8-6-15)27(24,25)22-9-11-26-12-10-22/h2-8,13-14H,9-12H2,1H3,(H,21,23)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.1137 kcal/mol

Physical Properties
Molecular Weight: 408.906 g/mol	logS: -4.56545	SlogP: 2.9474	Reactive groups: 0

Topological Properties
Globularity: 0.0568645	Sterimol/B1: 2.73176	Sterimol/B2: 3.49653	Sterimol/B3: 4.46723
Sterimol/B4: 7.66717	Sterimol/L: 17.4776

Surface and Volume Properties
Accessible surface: 654.825	Positive charged surface: 362.185	Negative charged surface: 292.64	Volume: 361.625
Hydrophobic surface: 534.654	Hydrophilic surface: 120.171

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.