MMsINC Database Search


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MMsINC code: MMs02772936

Type: Neutral
Formula: C₂₀H₁₈ClN₃O₃S

SMILES:

Clc1ccc(S(=O)(=O)N(CC(=O)NCc2ccncc2)c2ccccc2)cc1

InChI:

InChI=1/C20H18ClN3O3S/c21-17-6-8-19(9-7-17)28(26,27)24(18-4-2-1-3-5-18)15-20(25)23-14-16-10-12-22-13-11-16/h1-13H,14-15H2,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.0695 kcal/mol

Physical Properties
Molecular Weight: 415.901 g/mol	logS: -4.53892	SlogP: 3.5131	Reactive groups: 0

Topological Properties
Globularity: 0.0900077	Sterimol/B1: 2.47208	Sterimol/B2: 3.48418	Sterimol/B3: 4.63721
Sterimol/B4: 10.5318	Sterimol/L: 16.9241

Surface and Volume Properties
Accessible surface: 669.292	Positive charged surface: 368.345	Negative charged surface: 300.947	Volume: 368.625
Hydrophobic surface: 563.091	Hydrophilic surface: 106.201

Pharmacophoric Properties
Hydrogen bond donors: 1	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.