MMsINC Database Search


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MMsINC code: MMs02889936

Type: Neutral
Formula: C₂₀H₁₇ClN₂O₂S

SMILES:

Clc1ccc(cc1)C1Nc2c(S(=O)(=O)N1Cc1ccccc1)cccc2

InChI:

InChI=1/C20H17ClN2O2S/c21-17-12-10-16(11-13-17)20-22-18-8-4-5-9-19(18)26(24,25)23(20)14-15-6-2-1-3-7-15/h1-13,20,22H,14H2/t20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.6475 kcal/mol

Physical Properties
Molecular Weight: 384.887 g/mol	logS: -5.39456	SlogP: 5.0171	Reactive groups: 0

Topological Properties
Globularity: 0.235281	Sterimol/B1: 3.32062	Sterimol/B2: 4.37192	Sterimol/B3: 5.04542
Sterimol/B4: 6.5323	Sterimol/L: 15.6842

Surface and Volume Properties
Accessible surface: 577.695	Positive charged surface: 283.005	Negative charged surface: 294.69	Volume: 341.5
Hydrophobic surface: 522.447	Hydrophilic surface: 55.248

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.