MMsINC Database Search


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MMsINC code: MMs01258819

Type: Neutral
Formula: C₂₁H₁₉ClN₂O₄S

SMILES:

Clc1ccccc1CNC(=O)\C=C\c1ccc(S(=O)(=O)NCc2occc2)cc1

InChI:

InChI=1/C21H19ClN2O4S/c22-20-6-2-1-4-17(20)14-23-21(25)12-9-16-7-10-19(11-8-16)29(26,27)24-15-18-5-3-13-28-18/h1-13,24H,14-15H2,(H,23,25)/b12-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.8588 kcal/mol

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

Topological Properties
Globularity: 0.0481212	Sterimol/B1: 3.27852	Sterimol/B2: 4.29516	Sterimol/B3: 5.28294
Sterimol/B4: 5.8791	Sterimol/L: 20.6086

Surface and Volume Properties
Accessible surface: 718.611	Positive charged surface: 326.731	Negative charged surface: 391.881	Volume: 378
Hydrophobic surface: 566.186	Hydrophilic surface: 152.425

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.