MMsINC Database Search


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MMsINC code: MMs02952767

Type: Neutral
Formula: C₂₁H₁₉ClN₂O₄S

SMILES:

Clc1ccccc1NC(=O)COc1ccc(S(=O)(=O)Nc2ccccc2C)cc1

InChI:

InChI=1/C21H19ClN2O4S/c1-15-6-2-4-8-19(15)24-29(26,27)17-12-10-16(11-13-17)28-14-21(25)23-20-9-5-3-7-18(20)22/h2-13,24H,14H2,1H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.3 kcal/mol

Physical Properties
Molecular Weight: 430.912 g/mol	logS: -5.98829	SlogP: 4.46672	Reactive groups: 0

Topological Properties
Globularity: 0.065464	Sterimol/B1: 2.34336	Sterimol/B2: 5.35851	Sterimol/B3: 5.37914
Sterimol/B4: 6.69358	Sterimol/L: 18.8837

Surface and Volume Properties
Accessible surface: 675.184	Positive charged surface: 337.604	Negative charged surface: 337.58	Volume: 378
Hydrophobic surface: 555.129	Hydrophilic surface: 120.055

Pharmacophoric Properties
Hydrogen bond donors: 2	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.