MMsINC Database Search


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MMsINC code: MMs02763480

Type: Neutral
Formula: C₁₉H₂₁ClN₂O₅S

SMILES:

Clc1ccc(NC(=O)C(N(S(=O)(=O)C)c2ccc(cc2)C)C)cc1C(OC)=O

InChI:

InChI=1/C19H21ClN2O5S/c1-12-5-8-15(9-6-12)22(28(4,25)26)13(2)18(23)21-14-7-10-17(20)16(11-14)19(24)27-3/h5-11,13H,1-4H3,(H,21,23)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.651 kcal/mol

Physical Properties
Molecular Weight: 424.905 g/mol	logS: -5.21202	SlogP: 3.22822	Reactive groups: 0

Topological Properties
Globularity: 0.111324	Sterimol/B1: 1.969	Sterimol/B2: 4.09307	Sterimol/B3: 4.35341
Sterimol/B4: 10.0294	Sterimol/L: 15.556

Surface and Volume Properties
Accessible surface: 661.6	Positive charged surface: 383.306	Negative charged surface: 278.294	Volume: 370.625
Hydrophobic surface: 538.178	Hydrophilic surface: 123.422

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.