MMsINC Database Search


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MMsINC code: MMs00455408

Type: Neutral
Formula: C₂₀H₁₇ClN₂O₂S

SMILES:

Clc1ccc(NC(=O)C(NC(=O)c2sccc2)Cc2ccccc2)cc1

InChI:

InChI=1/C20H17ClN2O2S/c21-15-8-10-16(11-9-15)22-19(24)17(13-14-5-2-1-3-6-14)23-20(25)18-7-4-12-26-18/h1-12,17H,13H2,(H,22,24)(H,23,25)/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.8089 kcal/mol

Physical Properties
Molecular Weight: 384.887 g/mol	logS: -5.89777	SlogP: 4.38127	Reactive groups: 0

Topological Properties
Globularity: 0.0419459	Sterimol/B1: 2.80903	Sterimol/B2: 3.08363	Sterimol/B3: 3.24255
Sterimol/B4: 9.39834	Sterimol/L: 17.6027

Surface and Volume Properties
Accessible surface: 621.84	Positive charged surface: 287.959	Negative charged surface: 333.881	Volume: 349.125
Hydrophobic surface: 563.815	Hydrophilic surface: 58.025

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.