MMsINC Database Search


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MMsINC code: MMs01393965

Type: Neutral
Formula: C₂₂H₂₄ClN₃O₃S

SMILES:

Clc1ccc(S(=O)(=O)N(Cc2ccccc2)CC(=O)NCc2n(C)c(cc2)C)cc1

InChI:

InChI=1/C22H24ClN3O3S/c1-17-8-11-20(25(17)2)14-24-22(27)16-26(15-18-6-4-3-5-7-18)30(28,29)21-12-9-19(23)10-13-21/h3-13H,14-16H2,1-2H3,(H,24,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.6924 kcal/mol

Physical Properties
Molecular Weight: 445.971 g/mol	logS: -4.54464	SlogP: 4.38622	Reactive groups: 0

Topological Properties
Globularity: 0.0759397	Sterimol/B1: 3.41897	Sterimol/B2: 4.84865	Sterimol/B3: 5.12417
Sterimol/B4: 9.84619	Sterimol/L: 17.5816

Surface and Volume Properties
Accessible surface: 703.102	Positive charged surface: 384.069	Negative charged surface: 319.033	Volume: 412.375
Hydrophobic surface: 609.175	Hydrophilic surface: 93.927

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.