MMsINC Database Search


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MMsINC code: MMs02765357

Type: Neutral
Formula: C₂₀H₁₈ClN₃O₃S

SMILES:

Clc1ccc(cc1S(=O)(=O)Nc1ccc(cc1)C)C(=O)NCc1cccnc1

InChI:

InChI=1/C20H18ClN3O3S/c1-14-4-7-17(8-5-14)24-28(26,27)19-11-16(6-9-18(19)21)20(25)23-13-15-3-2-10-22-12-15/h2-12,24H,13H2,1H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.9678 kcal/mol

Physical Properties
Molecular Weight: 415.901 g/mol	logS: -4.91082	SlogP: 4.04062	Reactive groups: 0

Topological Properties
Globularity: 0.0998048	Sterimol/B1: 1.969	Sterimol/B2: 4.08036	Sterimol/B3: 4.16274
Sterimol/B4: 9.70546	Sterimol/L: 16.3076

Surface and Volume Properties
Accessible surface: 656.128	Positive charged surface: 364.942	Negative charged surface: 291.186	Volume: 366.625
Hydrophobic surface: 522.236	Hydrophilic surface: 133.892

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.