MMsINC Database Search


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MMsINC code: MMs01258123

Type: Neutral
Formula: C₂₂H₁₈ClN₃O₃S

SMILES:

Clc1ccccc1NS(=O)(=O)c1cc2oc(nc2cc1)Nc1cc2CCCc2cc1

InChI:

InChI=1/C22H18ClN3O3S/c23-18-6-1-2-7-19(18)26-30(27,28)17-10-11-20-21(13-17)29-22(25-20)24-16-9-8-14-4-3-5-15(14)12-16/h1-2,6-13,26H,3-5H2,(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.1145 kcal/mol

Physical Properties
Molecular Weight: 439.923 g/mol	logS: -7.9941	SlogP: 5.51424	Reactive groups: 0

Topological Properties
Globularity: 0.0918052	Sterimol/B1: 2.43063	Sterimol/B2: 4.61849	Sterimol/B3: 4.82272
Sterimol/B4: 6.94985	Sterimol/L: 16.8401

Surface and Volume Properties
Accessible surface: 677.79	Positive charged surface: 366.561	Negative charged surface: 311.229	Volume: 378
Hydrophobic surface: 538.355	Hydrophilic surface: 139.435

Pharmacophoric Properties
Hydrogen bond donors: 2	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: 1	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.