MMsINC Database Search


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MMsINC code: MMs01630685

Type: Neutral
Formula: C₂₀H₂₁ClN₂O₄S

SMILES:

Clc1ccc(NC(=O)\C=C\c2ccc(cc2)C)cc1S(=O)(=O)N1CCOCC1

InChI:

InChI=1/C20H21ClN2O4S/c1-15-2-4-16(5-3-15)6-9-20(24)22-17-7-8-18(21)19(14-17)28(25,26)23-10-12-27-13-11-23/h2-9,14H,10-13H2,1H3,(H,22,24)/b9-6+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.3692 kcal/mol

Physical Properties
Molecular Weight: 420.917 g/mol	logS: -5.27394	SlogP: 3.32122	Reactive groups: 0

Topological Properties
Globularity: 0.0376327	Sterimol/B1: 3.5868	Sterimol/B2: 3.75622	Sterimol/B3: 3.94277
Sterimol/B4: 6.68073	Sterimol/L: 21.1854

Surface and Volume Properties
Accessible surface: 670.334	Positive charged surface: 387.26	Negative charged surface: 283.074	Volume: 371.125
Hydrophobic surface: 559.489	Hydrophilic surface: 110.845

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.