MMsINC Database Search


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MMsINC code: MMs03105165

Type: Neutral
Formula: C₂₁H₁₈ClN₃O₄S

SMILES:

Clc1cc(\C=N\NC(=O)c2ccc(NS(=O)(=O)c3ccc(cc3)C)cc2)c(O)cc1

InChI:

InChI=1/C21H18ClN3O4S/c1-14-2-9-19(10-3-14)30(28,29)25-18-7-4-15(5-8-18)21(27)24-23-13-16-12-17(22)6-11-20(16)26/h2-13,25-26H,1H3,(H,24,27)/b23-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.1731 kcal/mol

Physical Properties
Molecular Weight: 443.911 g/mol	logS: -6.04625	SlogP: 3.91872	Reactive groups: 0

Topological Properties
Globularity: 0.0483206	Sterimol/B1: 2.08313	Sterimol/B2: 3.53938	Sterimol/B3: 4.38376
Sterimol/B4: 8.38158	Sterimol/L: 20.4243

Surface and Volume Properties
Accessible surface: 707.8	Positive charged surface: 362.493	Negative charged surface: 345.307	Volume: 385.5
Hydrophobic surface: 519.151	Hydrophilic surface: 188.649

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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.