MMsINC Database Search


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MMsINC code: MMs01363534

Type: Neutral
Formula: C₂₁H₁₉ClN₂O₄S

SMILES:

Clc1cc(ccc1)CNC(=O)\C=C\c1ccc(S(=O)(=O)NCc2occc2)cc1

InChI:

InChI=1/C21H19ClN2O4S/c22-18-4-1-3-17(13-18)14-23-21(25)11-8-16-6-9-20(10-7-16)29(26,27)24-15-19-5-2-12-28-19/h1-13,24H,14-15H2,(H,23,25)/b11-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.5019 kcal/mol

Physical Properties
Molecular Weight: 430.912 g/mol	logS: -5.89647	SlogP: 4.2739	Reactive groups: 0

Topological Properties
Globularity: 0.0508622	Sterimol/B1: 2.49505	Sterimol/B2: 3.42413	Sterimol/B3: 5.05929
Sterimol/B4: 7.59035	Sterimol/L: 21.2388

Surface and Volume Properties
Accessible surface: 725.041	Positive charged surface: 327.396	Negative charged surface: 397.646	Volume: 382.625
Hydrophobic surface: 569.141	Hydrophilic surface: 155.9

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.