MMsINC Database Search


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MMsINC code: MMs01683752

Type: Neutral
Formula: C₂₀H₁₈ClN₃O₃S

SMILES:

Clc1ccc(NS(=O)(=O)c2ccc(NC(=O)Nc3ccc(cc3)C)cc2)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.5572 kcal/mol

Physical Properties
Molecular Weight: 415.901 g/mol	logS: -6.1221	SlogP: 5.09322	Reactive groups: 0

Topological Properties
Globularity: 0.0472863	Sterimol/B1: 3.56252	Sterimol/B2: 4.29405	Sterimol/B3: 4.83247
Sterimol/B4: 6.32822	Sterimol/L: 19.6934

Surface and Volume Properties
Accessible surface: 664.044	Positive charged surface: 337.659	Negative charged surface: 326.385	Volume: 362.625
Hydrophobic surface: 524.722	Hydrophilic surface: 139.322

Pharmacophoric Properties
Hydrogen bond donors: 3	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: 1

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Ions/Tautomers related molecules: no related molecules available.