MMsINC Database Search


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MMsINC code: MMs00441599

Type: Neutral
Formula: C₂₀H₁₈ClN₃O₃S

SMILES:

Clc1ccc(N(S(=O)(=O)c2ccccc2)CC(=O)NCc2ncccc2)cc1

InChI:

InChI=1/C20H18ClN3O3S/c21-16-9-11-18(12-10-16)24(28(26,27)19-7-2-1-3-8-19)15-20(25)23-14-17-6-4-5-13-22-17/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)=82.7877 kcal/mol

Physical Properties
Molecular Weight: 415.901 g/mol	logS: -4.69184	SlogP: 3.5131	Reactive groups: 0

Topological Properties
Globularity: 0.0879958	Sterimol/B1: 2.79717	Sterimol/B2: 3.25091	Sterimol/B3: 4.86039
Sterimol/B4: 11.1514	Sterimol/L: 17.2013

Surface and Volume Properties
Accessible surface: 668.733	Positive charged surface: 353.028	Negative charged surface: 315.705	Volume: 368.625
Hydrophobic surface: 567.436	Hydrophilic surface: 101.297

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.