MMsINC Database Search


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MMsINC code: MMs01372487

Type: Neutral
Formula: C₂₀H₂₃ClN₂O₃S

SMILES:

Clc1ccc(cc1)CNC(=O)\C=C\c1ccc(S(=O)(=O)N(CC)CC)cc1

InChI:

InChI=1/C20H23ClN2O3S/c1-3-23(4-2)27(25,26)19-12-7-16(8-13-19)9-14-20(24)22-15-17-5-10-18(21)11-6-17/h5-14H,3-4,15H2,1-2H3,(H,22,24)/b14-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.3845 kcal/mol

Physical Properties
Molecular Weight: 406.934 g/mol	logS: -5.107	SlogP: 3.9665	Reactive groups: 0

Topological Properties
Globularity: 0.0387493	Sterimol/B1: 2.68521	Sterimol/B2: 2.84113	Sterimol/B3: 5.13605
Sterimol/B4: 7.15997	Sterimol/L: 21.3406

Surface and Volume Properties
Accessible surface: 692.377	Positive charged surface: 359.625	Negative charged surface: 332.752	Volume: 379.125
Hydrophobic surface: 542.199	Hydrophilic surface: 150.178

Pharmacophoric Properties
Hydrogen bond donors: 1	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.